Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-20 22:13:31 UTC

Update Date

2022-03-07 02:49:10 UTC

HMDB ID

HMDB0001833

Secondary Accession Numbers

HMDB01833

Metabolite Identification

Common Name

Aminopterin

Description

Aminopterin Syndrome Sine Aminopterin (ASSA, OMIM 600325 ) is an embryopathy caused by maternal treatment with the olic acid antagonist aminopterin has been recognized since 1952 when aminopterin was used as an abortifacient. The characteristic phenotype of the children who survived infancy after having been exposed to aminopterin or its methyl derivative, methotrexate, in early pregnancy included a very unusual facies, skull anomalies, and skeletal defects.(OMIM). Aminopterin is an antimetabolite drug used in treatment of cancer and autoimmune diseases. It acts by inhibiting the metabolism of folic acid. - Wikipedia . The effects of the drug on intracellular metabolic processes, due to the inhibitory action on the enzyme dihydrofolate reductase, show that the result of this inhibition is more complex and is not limited to blockade of the reduction of folic acid alone. Although rescue methods are important in prevention of lethal effects of methotrexate, some metabolic pathways are insufficiently rescued, resulting in toxic reactions following methotrexate administration.(PMID 6398629 ).

Structure

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


  Mrv1652305271900022D          

 32 34  0  0  0  0            999 V2000
   16.5035   -5.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -4.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5035   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2493   -6.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2493   -4.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091   -6.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -8.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152   -6.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -5.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -8.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915   -8.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -5.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -5.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -6.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2705   -4.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -6.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6123   -7.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -6.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -8.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006   -5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
  9  4  1  0  0  0  0
 20  5  1  0  0  0  0
 22  6  1  0  0  0  0
 14  7  2  0  0  0  0
 13  8  1  0  0  0  0
 10  8  1  0  0  0  0
 16  8  2  0  0  0  0
 21  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 17 11  2  0  0  0  0
 29 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 21 14  1  0  0  0  0
 28 15  1  0  0  0  0
 19 15  2  0  0  0  0
 30 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 28 23  1  0  0  0  0
 32 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 27  2  0  0  0  0
M  END

HMDB0001833
     RDKit          3D
Aminopterin
 52 54  0  0  0  0  0  0  0  0999 V2000
   10.6429    0.0018   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    0.1103   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    0.0626    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.1672    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    0.1180    2.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.3281    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.4316    0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.5856   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.7038   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.5947   -0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7208   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.3940   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    0.2702    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.9551    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.0927    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.2710    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.0078    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.2231    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    0.3609   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228    0.1476   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553    0.7573   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659    1.3085   -2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9299    0.7289   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    0.2051    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.7219    2.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220    0.0996    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.0630   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -1.9515   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.6365   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.5297   -2.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.3741   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    0.2659   -1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672    0.7357   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.8316   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.8526    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -0.6468    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    1.2163    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.4046   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -1.4406   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.3750   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.1647    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.9675    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -1.3312    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705   -0.1707   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.4632   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -0.9099   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.7211    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4882    0.2499   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    0.8548    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -3.0361   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -2.8278   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.7595   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END


  Mrv1652305271900022D          

 32 34  0  0  0  0            999 V2000
   16.5035   -5.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -4.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5035   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2493   -6.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2493   -4.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091   -6.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -8.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152   -6.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -5.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -8.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915   -8.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -5.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -5.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -6.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2705   -4.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -6.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6123   -7.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -6.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -8.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006   -5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
  9  4  1  0  0  0  0
 20  5  1  0  0  0  0
 22  6  1  0  0  0  0
 14  7  2  0  0  0  0
 13  8  1  0  0  0  0
 10  8  1  0  0  0  0
 16  8  2  0  0  0  0
 21  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 17 11  2  0  0  0  0
 29 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 21 14  1  0  0  0  0
 28 15  1  0  0  0  0
 19 15  2  0  0  0  0
 30 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 28 23  1  0  0  0  0
 32 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001833

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

> <INCHI_KEY>
TVZGACDUOSZQKY-UHFFFAOYSA-N

> <FORMULA>
C19H20N8O5

> <MOLECULAR_WEIGHT>
440.4127

> <EXACT_MASS>
440.15566579

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.131840495799835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.950827550097597

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.175117783396257

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.383144039359026

> <JCHEM_PKA_STRONGEST_BASIC>
2.2499676636976282

> <JCHEM_POLAR_SURFACE_AREA>
219.32999999999998

> <JCHEM_REFRACTIVITY>
114.976

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminopterin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001833
     RDKit          3D
Aminopterin
 52 54  0  0  0  0  0  0  0  0999 V2000
   10.6429    0.0018   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    0.1103   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    0.0626    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.1672    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    0.1180    2.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.3281    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.4316    0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.5856   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.7038   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.5947   -0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7208   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.3940   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    0.2702    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.9551    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.0927    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.2710    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.0078    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.2231    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    0.3609   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228    0.1476   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553    0.7573   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659    1.3085   -2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9299    0.7289   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    0.2051    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.7219    2.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220    0.0996    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.0630   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -1.9515   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.6365   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.5297   -2.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.3741   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    0.2659   -1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672    0.7357   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.8316   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.8526    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -0.6468    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    1.2163    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.4046   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -1.4406   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.3750   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.1647    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.9675    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -1.3312    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705   -0.1707   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.4632   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -0.9099   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.7211    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4882    0.2499   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    0.8548    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -3.0361   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -2.8278   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.7595   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0      30.807 -10.497   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      29.375  -8.068   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      27.987 -10.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.987  -8.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.375 -11.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.807  -8.870   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      26.599 -11.321   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.142 -13.686   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      26.599  -8.068   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      15.884 -12.926   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.517 -15.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.517 -13.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.508 -12.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.189 -10.497   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.828 -10.996   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.142 -15.204   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.237 -15.963   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      22.369 -10.497   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      11.828  -9.521   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      29.375 -12.905   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      25.189  -8.870   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      32.238  -8.046   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.216 -12.926   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.508 -11.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.810 -13.621   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.736 -11.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.154 -11.300   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.216 -11.625   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.819 -15.920   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.548 -11.798   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.154 -12.796   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.788 -10.606   0.000  0.00  0.00           C+0
CONECT    1    5    6                                                       
CONECT    2    6    4                                                       
CONECT    3    5    7    4                                                  
CONECT    4    2    3    9                                                  
CONECT    5    1    3   20                                                  
CONECT    6    1    2   22                                                  
CONECT    7    3   14                                                       
CONECT    8   13   10   16                                                  
CONECT    9    4   21                                                       
CONECT   10    8   12                                                       
CONECT   11   12   17   29                                                  
CONECT   12   10   11   23                                                  
CONECT   13    8   24   25                                                  
CONECT   14    7   26   21                                                  
CONECT   15   28   19   30                                                  
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   26   27                                                       
CONECT   19   15                                                            
CONECT   20    5                                                            
CONECT   21    9   14                                                       
CONECT   22    6                                                            
CONECT   23   12   28                                                       
CONECT   24   13   32                                                       
CONECT   25   13   31                                                       
CONECT   26   14   18                                                       
CONECT   27   18   31   32                                                  
CONECT   28   15   23                                                       
CONECT   29   11                                                            
CONECT   30   15                                                            
CONECT   31   25   27                                                       
CONECT   32   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0001833
HETATM    1  N1  UNL     1      10.643   0.002  -0.375  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.254   0.110  -0.142  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.746   0.063   1.098  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.410   0.167   1.319  1.00  0.00           C  
HETATM    5  N3  UNL     1       6.862   0.118   2.624  1.00  0.00           N  
HETATM    6  C3  UNL     1       6.525   0.328   0.256  1.00  0.00           C  
HETATM    7  N4  UNL     1       5.192   0.432   0.484  1.00  0.00           N  
HETATM    8  C4  UNL     1       4.360   0.586  -0.555  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.907   0.704  -0.379  1.00  0.00           C  
HETATM   10  N5  UNL     1       2.305  -0.595  -0.411  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.888  -0.721  -0.257  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.098   0.394  -0.083  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.283   0.270   0.068  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.920  -0.955   0.050  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.360  -1.093   0.205  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.833  -2.271   0.191  1.00  0.00           O  
HETATM   17  N6  UNL     1      -4.250  -0.008   0.370  1.00  0.00           N  
HETATM   18  C11 UNL     1      -5.685  -0.223   0.521  1.00  0.00           C  
HETATM   19  C12 UNL     1      -6.441   0.361  -0.630  1.00  0.00           C  
HETATM   20  C13 UNL     1      -7.923   0.148  -0.498  1.00  0.00           C  
HETATM   21  C14 UNL     1      -8.555   0.757  -1.734  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.866   1.309  -2.629  1.00  0.00           O  
HETATM   23  O3  UNL     1      -9.930   0.729  -1.924  1.00  0.00           O  
HETATM   24  C15 UNL     1      -6.149   0.205   1.856  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.266   0.722   2.628  1.00  0.00           O  
HETATM   26  O5  UNL     1      -7.422   0.100   2.340  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.103  -2.063  -0.127  1.00  0.00           C  
HETATM   28  C17 UNL     1       0.262  -1.952  -0.277  1.00  0.00           C  
HETATM   29  C18 UNL     1       4.865   0.637  -1.835  1.00  0.00           C  
HETATM   30  N7  UNL     1       6.210   0.530  -2.035  1.00  0.00           N  
HETATM   31  C19 UNL     1       7.069   0.374  -1.006  1.00  0.00           C  
HETATM   32  N8  UNL     1       8.384   0.266  -1.154  1.00  0.00           N  
HETATM   33  H1  UNL     1      11.167   0.736  -0.882  1.00  0.00           H  
HETATM   34  H2  UNL     1      11.149  -0.832  -0.032  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.191   0.853   2.922  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.131  -0.647   3.273  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.742   1.216   0.613  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.486   1.405  -1.131  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.895  -1.441  -0.545  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.544   1.375  -0.061  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.889   1.165   0.204  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.889   0.968   0.386  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.854  -1.331   0.479  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.071  -0.171  -1.546  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.294   1.463  -0.727  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.165  -0.910  -0.417  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.341   0.721   0.380  1.00  0.00           H  
HETATM   48  H16 UNL     1     -10.488   0.250  -1.226  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.794   0.855   2.909  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.600  -3.036  -0.142  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.884  -2.828  -0.414  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.202   0.760  -2.666  1.00  0.00           H  
CONECT    1    2   33   34
CONECT    2    3    3   32
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   35   36
CONECT    6    7   31
CONECT    7    8    8
CONECT    8    9   29
CONECT    9   10   37   38
CONECT   10   11   39
CONECT   11   12   12   28
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18   42
CONECT   18   19   24   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   22   23
CONECT   23   48
CONECT   24   25   25   26
CONECT   26   49
CONECT   27   28   28   50
CONECT   28   51
CONECT   29   30   30   52
CONECT   30   31
CONECT   31   32   32
END

HMDB0001833
     RDKit          3D
Aminopterin
 52 54  0  0  0  0  0  0  0  0999 V2000
   10.6429    0.0018   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    0.1103   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    0.0626    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.1672    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    0.1180    2.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.3281    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.4316    0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.5856   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.7038   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.5947   -0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7208   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.3940   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    0.2702    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.9551    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.0927    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.2710    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.0078    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.2231    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    0.3609   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228    0.1476   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553    0.7573   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659    1.3085   -2.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9299    0.7289   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    0.2051    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.7219    2.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220    0.0996    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.0630   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -1.9515   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.6365   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.5297   -2.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.3741   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    0.2659   -1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672    0.7357   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.8316   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.8526    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -0.6468    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    1.2163    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.4046   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -1.4406   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    1.3750   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.1647    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.9675    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -1.3312    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705   -0.1707   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.4632   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647   -0.9099   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.7211    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4882    0.2499   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    0.8548    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -3.0361   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -2.8278   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.7595   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-amino-4-Deoxypteroylglutamate	HMDB
4-amino-PGA	HMDB
4-Aminofolate	HMDB
4-Aminofolic acid	HMDB
4-Aminopteroylglutamate	HMDB
4-Aminopteroylglutamic acid	HMDB
Aminopterine	HMDB
APGA	HMDB
L-N-[P-[[(2,4-diamino-6-Pteridinyl)methyl]amino]benzoyl]-glutamic acid	HMDB
Pteramina	HMDB
Aminopterin, disodium salt	MeSH, HMDB
Disodium salt aminopterin	MeSH, HMDB
Sodium, aminopterin	MeSH, HMDB
Aminopterin sodium	MeSH, HMDB
2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator, HMDB
Aminopterin	MeSH

Chemical Formula

C₁₉H₂₀N₈O₅

Average Molecular Weight

440.4127

Monoisotopic Molecular Weight

440.15566579

IUPAC Name

2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

aminopterin

CAS Registry Number

54-62-6

SMILES

NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1

InChI Identifier

InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Adipose tissue (HMDB: HMDB0001833)
Adipose tissue (HMDB: HMDB0001833)

Organ

Spleen (HMDB: HMDB0001833)

Cellular substructure

Cytoplasm (HMDB: HMDB0001833)
Membrane (HMDB: HMDB0001833)

Source

Exogenous

Exogenous (HMDB: HMDB0001833)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0001833)

Environmental role

Air pollutant (HMDB: HMDB0001833)

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	204.433	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001071

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	219.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.98 m³·mol⁻¹	ChemAxon
Polarizability	44.13 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]+	205.516	31661259
DarkChem	[M-H]-	203.412	31661259
AllCCS	[M+H]+	197.668	32859911
AllCCS	[M-H]-	195.323	32859911
DeepCCS	[M+H]+	202.672	30932474
DeepCCS	[M-H]-	200.314	30932474
DeepCCS	[M-2H]-	233.499	30932474
DeepCCS	[M+Na]+	209.548	30932474
AllCCS	[M+H]+	197.7	32859911
AllCCS	[M+H-H2O]+	195.6	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.0	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.06 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0487 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	251.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	767.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	275.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	342.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	803.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	127.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	930.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	415.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	304.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	416.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminopterin	NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1	4734.9	Standard polar	33892256
Aminopterin	NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1	4056.7	Standard non polar	33892256
Aminopterin	NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1	4806.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminopterin,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	4808.0	Semi standard non polar	33892256
Aminopterin,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	4772.4	Semi standard non polar	33892256
Aminopterin,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	4925.2	Semi standard non polar	33892256
Aminopterin,1TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	4938.4	Semi standard non polar	33892256
Aminopterin,1TMS,isomer #5	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4815.0	Semi standard non polar	33892256
Aminopterin,1TMS,isomer #6	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4771.3	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4614.6	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #10	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	4916.7	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #11	C[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	4724.9	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4793.2	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4735.6	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #14	C[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C	4757.9	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4805.3	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4755.2	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #17	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4601.3	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4741.3	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	4757.2	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4591.0	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4648.8	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4713.3	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	4733.3	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4600.5	Semi standard non polar	33892256
Aminopterin,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	4609.0	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4523.3	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	3890.7	Standard non polar	33892256
Aminopterin,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	6729.8	Standard polar	33892256
Aminopterin,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4562.8	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	3993.2	Standard non polar	33892256
Aminopterin,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	6595.9	Standard polar	33892256
Aminopterin,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4531.2	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	3952.6	Standard non polar	33892256
Aminopterin,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	6630.6	Standard polar	33892256
Aminopterin,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4391.6	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3914.9	Standard non polar	33892256
Aminopterin,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	6734.6	Standard polar	33892256
Aminopterin,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4704.6	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4020.2	Standard non polar	33892256
Aminopterin,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	6734.6	Standard polar	33892256
Aminopterin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	4502.7	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	4070.6	Standard non polar	33892256
Aminopterin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	6726.1	Standard polar	33892256
Aminopterin,3TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4527.0	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3932.3	Standard non polar	33892256
Aminopterin,3TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6617.5	Standard polar	33892256
Aminopterin,3TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4529.3	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	3921.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	6676.3	Standard polar	33892256
Aminopterin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	4521.2	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	4023.4	Standard non polar	33892256
Aminopterin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	6546.8	Standard polar	33892256
Aminopterin,3TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4547.6	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3924.4	Standard non polar	33892256
Aminopterin,3TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	6497.9	Standard polar	33892256
Aminopterin,3TMS,isomer #19	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4547.4	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #19	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	3903.9	Standard non polar	33892256
Aminopterin,3TMS,isomer #19	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	6565.3	Standard polar	33892256
Aminopterin,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	4551.3	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	3872.9	Standard non polar	33892256
Aminopterin,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	6617.2	Standard polar	33892256
Aminopterin,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4395.2	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3872.8	Standard non polar	33892256
Aminopterin,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	6669.8	Standard polar	33892256
Aminopterin,3TMS,isomer #21	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	4742.1	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #21	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	4294.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #21	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	6751.1	Standard polar	33892256
Aminopterin,3TMS,isomer #22	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	4747.6	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #22	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	4272.1	Standard non polar	33892256
Aminopterin,3TMS,isomer #22	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	6664.1	Standard polar	33892256
Aminopterin,3TMS,isomer #23	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4782.7	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #23	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4150.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #23	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	6709.0	Standard polar	33892256
Aminopterin,3TMS,isomer #24	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4735.7	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #24	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4096.2	Standard non polar	33892256
Aminopterin,3TMS,isomer #24	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	6765.5	Standard polar	33892256
Aminopterin,3TMS,isomer #25	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4585.5	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #25	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4190.1	Standard non polar	33892256
Aminopterin,3TMS,isomer #25	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6719.5	Standard polar	33892256
Aminopterin,3TMS,isomer #26	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4520.8	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #26	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4144.8	Standard non polar	33892256
Aminopterin,3TMS,isomer #26	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	6757.1	Standard polar	33892256
Aminopterin,3TMS,isomer #27	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4534.3	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #27	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4006.7	Standard non polar	33892256
Aminopterin,3TMS,isomer #27	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6627.7	Standard polar	33892256
Aminopterin,3TMS,isomer #28	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4600.7	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #28	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4166.2	Standard non polar	33892256
Aminopterin,3TMS,isomer #28	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6493.1	Standard polar	33892256
Aminopterin,3TMS,isomer #29	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4524.8	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #29	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4096.7	Standard non polar	33892256
Aminopterin,3TMS,isomer #29	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	6572.0	Standard polar	33892256
Aminopterin,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4448.5	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	3841.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	6773.6	Standard polar	33892256
Aminopterin,3TMS,isomer #30	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4541.5	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #30	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3996.9	Standard non polar	33892256
Aminopterin,3TMS,isomer #30	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	6506.0	Standard polar	33892256
Aminopterin,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4420.3	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3847.5	Standard non polar	33892256
Aminopterin,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	6737.6	Standard polar	33892256
Aminopterin,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4713.0	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4116.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	6833.7	Standard polar	33892256
Aminopterin,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	4539.1	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	4145.6	Standard non polar	33892256
Aminopterin,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	6833.7	Standard polar	33892256
Aminopterin,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4544.6	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4006.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	6717.9	Standard polar	33892256
Aminopterin,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4523.2	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	3971.1	Standard non polar	33892256
Aminopterin,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	6744.1	Standard polar	33892256
Aminopterin,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	4554.4	Semi standard non polar	33892256
Aminopterin,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	4093.0	Standard non polar	33892256
Aminopterin,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	6651.2	Standard polar	33892256
Aminopterin,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4565.7	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	3906.5	Standard non polar	33892256
Aminopterin,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	6332.0	Standard polar	33892256
Aminopterin,4TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4595.2	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4114.8	Standard non polar	33892256
Aminopterin,4TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	6263.5	Standard polar	33892256
Aminopterin,4TMS,isomer #11	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4564.9	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #11	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	3978.9	Standard non polar	33892256
Aminopterin,4TMS,isomer #11	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	6330.6	Standard polar	33892256
Aminopterin,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4556.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	3983.0	Standard non polar	33892256
Aminopterin,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	6383.4	Standard polar	33892256
Aminopterin,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4352.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4035.4	Standard non polar	33892256
Aminopterin,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	6417.8	Standard polar	33892256
Aminopterin,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4398.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4048.1	Standard non polar	33892256
Aminopterin,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	6387.0	Standard polar	33892256
Aminopterin,4TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4342.2	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3883.3	Standard non polar	33892256
Aminopterin,4TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6318.0	Standard polar	33892256
Aminopterin,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4356.3	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	3982.7	Standard non polar	33892256
Aminopterin,4TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	6248.8	Standard polar	33892256
Aminopterin,4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4411.4	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4012.7	Standard non polar	33892256
Aminopterin,4TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	6172.1	Standard polar	33892256
Aminopterin,4TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4363.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3874.9	Standard non polar	33892256
Aminopterin,4TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	6212.8	Standard polar	33892256
Aminopterin,4TMS,isomer #19	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	4563.7	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #19	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	4091.9	Standard non polar	33892256
Aminopterin,4TMS,isomer #19	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	6269.0	Standard polar	33892256
Aminopterin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4387.7	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	3967.7	Standard non polar	33892256
Aminopterin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	6409.2	Standard polar	33892256
Aminopterin,4TMS,isomer #20	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4562.3	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #20	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4062.1	Standard non polar	33892256
Aminopterin,4TMS,isomer #20	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	6182.9	Standard polar	33892256
Aminopterin,4TMS,isomer #21	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4547.0	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #21	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3921.1	Standard non polar	33892256
Aminopterin,4TMS,isomer #21	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6252.2	Standard polar	33892256
Aminopterin,4TMS,isomer #22	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4569.2	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #22	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	3950.5	Standard non polar	33892256
Aminopterin,4TMS,isomer #22	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	6332.4	Standard polar	33892256
Aminopterin,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4356.5	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4002.8	Standard non polar	33892256
Aminopterin,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	6360.0	Standard polar	33892256
Aminopterin,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1	4370.5	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1	4000.5	Standard non polar	33892256
Aminopterin,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1	6301.8	Standard polar	33892256
Aminopterin,4TMS,isomer #25	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4346.9	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #25	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3853.6	Standard non polar	33892256
Aminopterin,4TMS,isomer #25	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6262.7	Standard polar	33892256
Aminopterin,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4360.3	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	3954.4	Standard non polar	33892256
Aminopterin,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	6192.9	Standard polar	33892256
Aminopterin,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	4385.6	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	3968.5	Standard non polar	33892256
Aminopterin,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	6088.5	Standard polar	33892256
Aminopterin,4TMS,isomer #28	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4367.5	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #28	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3847.3	Standard non polar	33892256
Aminopterin,4TMS,isomer #28	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	6159.1	Standard polar	33892256
Aminopterin,4TMS,isomer #29	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	4563.0	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #29	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	4304.7	Standard non polar	33892256
Aminopterin,4TMS,isomer #29	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	6175.4	Standard polar	33892256
Aminopterin,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4356.7	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3809.8	Standard non polar	33892256
Aminopterin,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6324.9	Standard polar	33892256
Aminopterin,4TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4597.0	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4183.3	Standard non polar	33892256
Aminopterin,4TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	6248.5	Standard polar	33892256
Aminopterin,4TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4527.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4163.5	Standard non polar	33892256
Aminopterin,4TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	6304.3	Standard polar	33892256
Aminopterin,4TMS,isomer #32	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4607.9	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #32	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4164.8	Standard non polar	33892256
Aminopterin,4TMS,isomer #32	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	6126.3	Standard polar	33892256
Aminopterin,4TMS,isomer #33	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4526.3	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #33	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4134.6	Standard non polar	33892256
Aminopterin,4TMS,isomer #33	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	6219.6	Standard polar	33892256
Aminopterin,4TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4546.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3997.5	Standard non polar	33892256
Aminopterin,4TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6270.5	Standard polar	33892256
Aminopterin,4TMS,isomer #35	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4390.6	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #35	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4066.4	Standard non polar	33892256
Aminopterin,4TMS,isomer #35	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6305.6	Standard polar	33892256
Aminopterin,4TMS,isomer #36	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4390.2	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #36	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4033.4	Standard non polar	33892256
Aminopterin,4TMS,isomer #36	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6092.6	Standard polar	33892256
Aminopterin,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4391.5	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	3839.9	Standard non polar	33892256
Aminopterin,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	6377.6	Standard polar	33892256
Aminopterin,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4405.6	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	3921.6	Standard non polar	33892256
Aminopterin,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	6242.1	Standard polar	33892256
Aminopterin,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4396.4	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3803.0	Standard non polar	33892256
Aminopterin,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	6219.5	Standard polar	33892256
Aminopterin,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4421.1	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	3823.4	Standard non polar	33892256
Aminopterin,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	6283.7	Standard polar	33892256
Aminopterin,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4284.3	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3773.8	Standard non polar	33892256
Aminopterin,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	6443.2	Standard polar	33892256
Aminopterin,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	4599.3	Semi standard non polar	33892256
Aminopterin,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	4143.6	Standard non polar	33892256
Aminopterin,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	6350.0	Standard polar	33892256
Aminopterin,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	4489.2	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	3990.9	Standard non polar	33892256
Aminopterin,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	5905.8	Standard polar	33892256
Aminopterin,5TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4278.9	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3763.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5924.9	Standard polar	33892256
Aminopterin,5TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	4483.4	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	4165.3	Standard non polar	33892256
Aminopterin,5TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	5817.9	Standard polar	33892256
Aminopterin,5TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4473.6	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4036.6	Standard non polar	33892256
Aminopterin,5TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5905.7	Standard polar	33892256
Aminopterin,5TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4422.1	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4065.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5961.7	Standard polar	33892256
Aminopterin,5TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4471.0	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4014.5	Standard non polar	33892256
Aminopterin,5TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5777.3	Standard polar	33892256
Aminopterin,5TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4418.8	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4025.0	Standard non polar	33892256
Aminopterin,5TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5873.2	Standard polar	33892256
Aminopterin,5TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4398.0	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3883.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5932.6	Standard polar	33892256
Aminopterin,5TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4254.4	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3951.7	Standard non polar	33892256
Aminopterin,5TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	6047.0	Standard polar	33892256
Aminopterin,5TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4255.1	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3918.0	Standard non polar	33892256
Aminopterin,5TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5844.0	Standard polar	33892256
Aminopterin,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	4437.7	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	4137.7	Standard non polar	33892256
Aminopterin,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	5749.9	Standard polar	33892256
Aminopterin,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4480.2	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	3954.7	Standard non polar	33892256
Aminopterin,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5811.9	Standard polar	33892256
Aminopterin,5TMS,isomer #20	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4438.9	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #20	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4003.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #20	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5837.5	Standard polar	33892256
Aminopterin,5TMS,isomer #21	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4418.4	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #21	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4044.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #21	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	5917.6	Standard polar	33892256
Aminopterin,5TMS,isomer #22	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4440.5	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #22	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3983.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #22	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5709.6	Standard polar	33892256
Aminopterin,5TMS,isomer #23	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4414.7	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #23	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4006.8	Standard non polar	33892256
Aminopterin,5TMS,isomer #23	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5829.5	Standard polar	33892256
Aminopterin,5TMS,isomer #24	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4402.4	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #24	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3864.7	Standard non polar	33892256
Aminopterin,5TMS,isomer #24	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5888.9	Standard polar	33892256
Aminopterin,5TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4261.0	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3934.4	Standard non polar	33892256
Aminopterin,5TMS,isomer #25	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5996.3	Standard polar	33892256
Aminopterin,5TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4261.8	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3901.6	Standard non polar	33892256
Aminopterin,5TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5793.6	Standard polar	33892256
Aminopterin,5TMS,isomer #27	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4480.9	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #27	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4198.9	Standard non polar	33892256
Aminopterin,5TMS,isomer #27	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5696.9	Standard polar	33892256
Aminopterin,5TMS,isomer #28	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4402.5	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #28	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4198.8	Standard non polar	33892256
Aminopterin,5TMS,isomer #28	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	5800.0	Standard polar	33892256
Aminopterin,5TMS,isomer #29	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4411.5	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #29	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4078.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #29	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5868.0	Standard polar	33892256
Aminopterin,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4437.7	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3809.2	Standard non polar	33892256
Aminopterin,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5887.2	Standard polar	33892256
Aminopterin,5TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4413.6	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4060.2	Standard non polar	33892256
Aminopterin,5TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5748.7	Standard polar	33892256
Aminopterin,5TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4457.9	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	3858.1	Standard non polar	33892256
Aminopterin,5TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5957.6	Standard polar	33892256
Aminopterin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4266.6	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	3919.8	Standard non polar	33892256
Aminopterin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	6103.4	Standard polar	33892256
Aminopterin,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4272.3	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3887.9	Standard non polar	33892256
Aminopterin,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	6049.6	Standard polar	33892256
Aminopterin,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4246.0	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3771.2	Standard non polar	33892256
Aminopterin,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	6019.8	Standard polar	33892256
Aminopterin,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4271.5	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	3860.6	Standard non polar	33892256
Aminopterin,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	5947.3	Standard polar	33892256
Aminopterin,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4303.2	Semi standard non polar	33892256
Aminopterin,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3852.4	Standard non polar	33892256
Aminopterin,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	5846.0	Standard polar	33892256
Aminopterin,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4416.1	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4035.3	Standard non polar	33892256
Aminopterin,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	5417.8	Standard polar	33892256
Aminopterin,6TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4419.0	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4072.2	Standard non polar	33892256
Aminopterin,6TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	5379.1	Standard polar	33892256
Aminopterin,6TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4324.2	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3974.2	Standard non polar	33892256
Aminopterin,6TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5552.4	Standard polar	33892256
Aminopterin,6TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4332.5	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3951.9	Standard non polar	33892256
Aminopterin,6TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5436.7	Standard polar	33892256
Aminopterin,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4335.4	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4088.2	Standard non polar	33892256
Aminopterin,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	5444.1	Standard polar	33892256
Aminopterin,6TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	4388.1	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	4055.6	Standard non polar	33892256
Aminopterin,6TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	5328.3	Standard polar	33892256
Aminopterin,6TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4328.1	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3962.8	Standard non polar	33892256
Aminopterin,6TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5515.7	Standard polar	33892256
Aminopterin,6TMS,isomer #16	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4333.6	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #16	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3939.1	Standard non polar	33892256
Aminopterin,6TMS,isomer #16	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5400.8	Standard polar	33892256
Aminopterin,6TMS,isomer #17	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4361.0	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #17	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4122.7	Standard non polar	33892256
Aminopterin,6TMS,isomer #17	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5376.5	Standard polar	33892256
Aminopterin,6TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4378.9	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	3903.7	Standard non polar	33892256
Aminopterin,6TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5501.9	Standard polar	33892256
Aminopterin,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4363.3	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	3957.4	Standard non polar	33892256
Aminopterin,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	5579.2	Standard polar	33892256
Aminopterin,6TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4385.3	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3881.0	Standard non polar	33892256
Aminopterin,6TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5377.3	Standard polar	33892256
Aminopterin,6TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4359.6	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	3913.9	Standard non polar	33892256
Aminopterin,6TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5492.4	Standard polar	33892256
Aminopterin,6TMS,isomer #6	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4321.1	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #6	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3778.5	Standard non polar	33892256
Aminopterin,6TMS,isomer #6	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5560.9	Standard polar	33892256
Aminopterin,6TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4186.1	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3851.1	Standard non polar	33892256
Aminopterin,6TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5775.1	Standard polar	33892256
Aminopterin,6TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4201.0	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3816.0	Standard non polar	33892256
Aminopterin,6TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5584.3	Standard polar	33892256
Aminopterin,6TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4344.4	Semi standard non polar	33892256
Aminopterin,6TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4097.8	Standard non polar	33892256
Aminopterin,6TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	5481.1	Standard polar	33892256
Aminopterin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	5076.3	Semi standard non polar	33892256
Aminopterin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	5053.9	Semi standard non polar	33892256
Aminopterin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	5135.1	Semi standard non polar	33892256
Aminopterin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	5156.7	Semi standard non polar	33892256
Aminopterin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5054.5	Semi standard non polar	33892256
Aminopterin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	5062.8	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5130.8	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	5312.7	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	5143.6	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5206.2	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5159.7	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	5198.9	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5215.9	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	5174.2	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5089.0	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	5164.0	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	5199.1	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5124.4	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	5155.3	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5152.6	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5180.7	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5129.7	Semi standard non polar	33892256
Aminopterin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	5133.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5101.9	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4428.4	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6491.1	Standard polar	33892256
Aminopterin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5181.4	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4423.8	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6414.2	Standard polar	33892256
Aminopterin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	5124.6	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	4404.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	6450.9	Standard polar	33892256
Aminopterin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5058.8	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4317.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6584.9	Standard polar	33892256
Aminopterin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5277.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4563.4	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6470.2	Standard polar	33892256
Aminopterin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1	5132.9	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1	4566.3	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1	6461.6	Standard polar	33892256
Aminopterin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5121.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4424.5	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6423.1	Standard polar	33892256
Aminopterin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5098.3	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4431.6	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6472.5	Standard polar	33892256
Aminopterin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1	5150.3	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1	4506.7	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1	6338.9	Standard polar	33892256
Aminopterin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5153.8	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4401.5	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6350.4	Standard polar	33892256
Aminopterin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)N=C12	5130.0	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)N=C12	4398.0	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)N=C12	6412.2	Standard polar	33892256
Aminopterin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5150.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4394.6	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	6431.3	Standard polar	33892256
Aminopterin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5062.6	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4319.4	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6542.3	Standard polar	33892256
Aminopterin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	5294.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	4740.4	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C12	6448.9	Standard polar	33892256
Aminopterin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	5319.4	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	4716.5	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1	6375.2	Standard polar	33892256
Aminopterin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5323.5	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4574.3	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6464.9	Standard polar	33892256
Aminopterin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5270.4	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4579.8	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6508.0	Standard polar	33892256
Aminopterin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5172.1	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4594.9	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6461.7	Standard polar	33892256
Aminopterin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	5115.5	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4578.8	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	6488.5	Standard polar	33892256
Aminopterin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5110.7	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4443.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6442.1	Standard polar	33892256
Aminopterin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	5201.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	4559.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1	6293.0	Standard polar	33892256
Aminopterin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	5125.1	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	4519.2	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(CCC(=O)O)C(=O)O	6362.7	Standard polar	33892256
Aminopterin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5106.2	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	4306.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6619.7	Standard polar	33892256
Aminopterin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5131.6	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4421.0	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6368.8	Standard polar	33892256
Aminopterin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5091.6	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4309.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	6583.3	Standard polar	33892256
Aminopterin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	5283.1	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	4580.1	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	6530.6	Standard polar	33892256
Aminopterin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	5166.5	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	4587.9	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	6527.1	Standard polar	33892256
Aminopterin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5146.4	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4448.8	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6487.2	Standard polar	33892256
Aminopterin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5097.0	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4437.2	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6511.8	Standard polar	33892256
Aminopterin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(=O)O	5180.5	Semi standard non polar	33892256
Aminopterin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(=O)O	4526.7	Standard non polar	33892256
Aminopterin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(=O)O	6403.4	Standard polar	33892256
Aminopterin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5280.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4573.9	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6119.9	Standard polar	33892256
Aminopterin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	5288.4	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	4704.7	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	6042.4	Standard polar	33892256
Aminopterin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5260.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4539.1	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6125.5	Standard polar	33892256
Aminopterin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5217.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4595.5	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6170.3	Standard polar	33892256
Aminopterin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5104.5	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	4598.2	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6216.9	Standard polar	33892256
Aminopterin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	5168.0	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4560.5	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	6185.8	Standard polar	33892256
Aminopterin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5053.6	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4432.3	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6183.6	Standard polar	33892256
Aminopterin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5100.5	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	4534.0	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6103.8	Standard polar	33892256
Aminopterin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	5183.6	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4508.6	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	6028.8	Standard polar	33892256
Aminopterin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5087.7	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4409.5	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6115.0	Standard polar	33892256
Aminopterin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5276.0	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4729.6	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	6061.3	Standard polar	33892256
Aminopterin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5132.1	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4581.0	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	6196.3	Standard polar	33892256
Aminopterin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5266.6	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4697.9	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5992.7	Standard polar	33892256
Aminopterin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5237.3	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4529.4	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6076.0	Standard polar	33892256
Aminopterin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5221.5	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4598.2	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6141.6	Standard polar	33892256
Aminopterin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5097.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	4598.2	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6181.1	Standard polar	33892256
Aminopterin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	5135.7	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4552.8	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	6132.3	Standard polar	33892256
Aminopterin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5039.7	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4441.0	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6148.5	Standard polar	33892256
Aminopterin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5100.0	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	4536.8	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6069.0	Standard polar	33892256
Aminopterin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	5154.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4504.8	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	5978.1	Standard polar	33892256
Aminopterin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5076.5	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4421.1	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6080.7	Standard polar	33892256
Aminopterin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	5296.7	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	4861.3	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	5953.3	Standard polar	33892256
Aminopterin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5074.7	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4407.5	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6168.2	Standard polar	33892256
Aminopterin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5314.9	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4712.1	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6046.6	Standard polar	33892256
Aminopterin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	5231.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	4749.4	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	6097.8	Standard polar	33892256
Aminopterin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5316.2	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4694.8	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5948.0	Standard polar	33892256
Aminopterin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5219.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4720.0	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6032.5	Standard polar	33892256
Aminopterin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5210.0	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4564.4	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6111.4	Standard polar	33892256
Aminopterin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5117.4	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4578.2	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6152.5	Standard polar	33892256
Aminopterin,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5121.5	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4532.9	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5999.1	Standard polar	33892256
Aminopterin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(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=C3)C=NC2=N1	5091.8	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(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=C3)C=NC2=N1	4470.8	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(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=C3)C=NC2=N1	6215.6	Standard polar	33892256
Aminopterin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5138.2	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4517.9	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	6083.2	Standard polar	33892256
Aminopterin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5121.1	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4386.4	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6099.6	Standard polar	33892256
Aminopterin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(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=C3)N=C12	5129.6	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(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=C3)N=C12	4441.7	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(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=C3)N=C12	6160.7	Standard polar	33892256
Aminopterin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5042.0	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4314.4	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6362.0	Standard polar	33892256
Aminopterin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	5307.0	Semi standard non polar	33892256
Aminopterin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	4737.9	Standard non polar	33892256
Aminopterin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	6111.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-2149100000-61d406d05355a4fc3d26	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopterin GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3060950000-0b4e0db1ce895d3cb34e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopterin 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 - Aminopterin Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0006-0030900000-3c3d8f183a438cffe34c	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminopterin Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-006x-0970000000-ddbb8b8c2d06b8da5f92	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminopterin Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00fr-0900000000-dd78e5bb1683a2c0e531	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 10V, Positive-QTOF	splash10-00fu-0322900000-764b96892d5bbce421b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 20V, Positive-QTOF	splash10-004i-0953200000-ea1dce8ceb8c57ed0091	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 40V, Positive-QTOF	splash10-004i-1930000000-5593e0d8e055aa5cdebc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 10V, Negative-QTOF	splash10-000i-0003900000-8e0519246e877792792b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 20V, Negative-QTOF	splash10-00r2-0349500000-5275f7af7a7d4fc7d542	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 40V, Negative-QTOF	splash10-0006-8971000000-0fe59aca81e98939920d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 10V, Negative-QTOF	splash10-00bi-0018900000-a0606201fd010f93c94b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 20V, Negative-QTOF	splash10-004j-2529300000-3b9e64ec8c7a3bf2727c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 40V, Negative-QTOF	splash10-0udl-3921000000-34b66517bd8029a4d622	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 10V, Positive-QTOF	splash10-0006-0280900000-6e94abf6f12994dffe6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 20V, Positive-QTOF	splash10-0006-1594000000-111d532a6321012d4554	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopterin 40V, Positive-QTOF	splash10-004i-0930000000-b75a7510d239fbddc983	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Adipose Tissue
Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022702

KNApSAcK ID

Not Available

Chemspider ID

2069

KEGG Compound ID

D02527

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aminopterin

METLIN ID

6341

PubChem Compound

2154

PDB ID

Not Available

ChEBI ID

108080

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)

Download (PDF)

General References

Le Blanc PE, Roncari DA, Hoar DI, Adachi AM: Exaggerated triglyceride accretion in human preadipocyte-murine renal line hybrids composed of cells from massively obese subjects. J Clin Invest. 1988 May;81(5):1639-45. [PubMed:3366910 ]
Malone MA, Costa Garcia A, Tunon Blanco P, Smyth MR: Phase-selective AC adsorptive stripping voltammetric assay for aminopterin and 10-Edam in human serum. J Pharm Biomed Anal. 1993 Oct;11(10):939-46. [PubMed:8305599 ]
Raache R, Rapaille A, Sondag-Thull D, Abbadi MC: [Production of monoclonal antibodies specific for the ABO blood group and rhesus D antigens]. Arch Inst Pasteur Alger. 1998;62:118-37. [PubMed:11256302 ]
Lippens RJ: Methotrexate. I. Pharmacology and pharmacokinetics. Am J Pediatr Hematol Oncol. 1984 Winter;6(4):379-95. [PubMed:6398629 ]

Showing metabocard for Aminopterin (HMDB0001833)

MOL for HMDB0001833 (Aminopterin)

3D MOL for HMDB0001833 (Aminopterin)

3D SDF for HMDB0001833 (Aminopterin)

3D-SDF for HMDB0001833 (Aminopterin)

PDB for HMDB0001833 (Aminopterin)

3D PDB for HMDB0001833 (Aminopterin)

SMILES for HMDB0001833 (Aminopterin)

INCHI for HMDB0001833 (Aminopterin)

Structure for HMDB0001833 (Aminopterin)

3D Structure for HMDB0001833 (Aminopterin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra