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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:01:48 UTC

Update Date

2021-09-14 15:48:25 UTC

HMDB ID

HMDB0060822

Secondary Accession Numbers

HMDB60822

Metabolite Identification

Common Name

Doxorubicin-semiquinone

Description

Doxorubicin-semiquinone is a metabolite of doxorubicin. Doxorubicin is a drug used in cancer chemotherapy. It is an anthracycline antibiotic, closely related to the natural product daunomycin, and like all anthracyclines, it works by intercalating DNA. Doxorubicin is commonly used in the treatment of a wide range of cancers, including hematological malignancies, many types of carcinoma, and soft tissue sarcomas. Doxorubicin's most serious adverse effect is life-threatening heart damage. (Wikipedia)

Structure

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

  Mrv1652305161801072D          

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M  END

HMDB0060822
     RDKit          3D
Doxorubicin-semiquinone
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M  END

  Mrv1652305161801072D          

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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8  3  1  0  0  0  0
 32 10  1  0  0  0  0
 12  7  1  0  0  0  0
 31 15  1  0  0  0  0
 30 22  1  0  0  0  0
 38  9  1  0  0  0  0
 39 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060822

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(O)C1=C(C2O)C(O)=C2CC(O)(CC(OC3CC(N)C(O)C(C)O3)C2=C1O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22-23,25,29,31-36H,6-9,28H2,1-2H3

> <INCHI_KEY>
WHLRWGKIZVSENZ-UHFFFAOYSA-N

> <FORMULA>
C27H33NO11

> <MOLECULAR_WEIGHT>
547.557

> <EXACT_MASS>
547.205360887

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.53485720443261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,6,11,12-pentahydroxy-7-methoxy-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.3592252695739082

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.710061225809364

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.111610853006077

> <JCHEM_PKA_STRONGEST_BASIC>
11.244165425111902

> <JCHEM_POLAR_SURFACE_AREA>
212.38999999999996

> <JCHEM_REFRACTIVITY>
135.64010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,6,11,12-pentahydroxy-7-methoxy-3,4,6,11-tetrahydro-1H-tetracen-2-yl}-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060822
     RDKit          3D
Doxorubicin-semiquinone
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.1416    4.9339    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    3.7528    0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    2.5032    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    2.4492    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    1.2279    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    0.0880    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    0.1788    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    1.3816    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.4506   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.7953   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.2160    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2905    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.4572    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.8679    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.0593    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.1232    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.3313    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.9971    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.0709   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -1.3970   -1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -3.3720    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -3.2540    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.3566   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -4.3639    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -4.4359    3.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -5.3778    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -5.1710   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.9703    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.7624    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.6781   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.4709   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    0.0131   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.0449   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    1.1018   -0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    2.3879   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    3.2320   -1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    2.2251   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    3.5643   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.1715   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    4.8481    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    5.0549   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    5.7944    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    3.3683    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    1.2194    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -0.8735    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    2.2950    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.9382   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    2.3326    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -4.2226    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.9124    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.8252   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -4.0666    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.7352    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.8825   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -5.4035    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -6.4059    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -5.8975   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.0209    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -1.9295    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.1183    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.0840    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.9550   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -0.1935    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.7545   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851    0.3857   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149    1.2285    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.8424   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    3.9176   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    2.0980   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    3.5382   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    4.3276   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.8304   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
  8  3  1  0
 18 11  1  0
 39 31  1  0
 19  7  1  0
 29 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.517   0.267   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.043  -1.715   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.463  -2.627   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.064  -4.074   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7   39                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   34                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   20   32   15                                                  
CONECT   32   31   33   10                                                  
CONECT   33   32                                                            
CONECT   34   17   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38    9                                                            
CONECT   39   12                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0060822
HETATM    1  C1  UNL     1       5.142   4.934   0.482  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.402   3.753   0.240  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.038   2.503   0.247  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.393   2.449   0.494  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.025   1.228   0.503  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.293   0.088   0.266  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.922   0.179   0.019  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.270   1.382   0.005  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.836   1.451  -0.254  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.633   1.795  -1.611  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.110   0.216   0.048  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.743   0.291   0.319  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.017   1.457   0.314  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.010  -0.868   0.623  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.678  -2.059   0.641  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.058  -2.123   0.365  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.747  -3.331   0.382  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.757  -0.997   0.073  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.198  -1.071  -0.228  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.413  -1.397  -1.589  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.057  -3.372   0.946  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.435  -3.254   1.015  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.996  -3.357  -0.237  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.925  -4.364   1.859  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.568  -4.436   3.022  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.840  -5.378   1.298  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.132  -5.171  -0.029  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.840  -1.970   1.724  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.452  -0.762   0.908  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.148  -0.678  -0.280  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.931   0.471  -0.394  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.360   0.013  -0.529  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.251   1.045  -1.156  1.00  0.00           C  
HETATM   34  N1  UNL     1      -6.567   1.102  -0.602  1.00  0.00           N  
HETATM   35  C25 UNL     1      -4.547   2.388  -1.170  1.00  0.00           C  
HETATM   36  O10 UNL     1      -5.354   3.232  -1.967  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.248   2.225  -1.879  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.506   3.564  -1.778  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.479   1.172  -1.496  1.00  0.00           O  
HETATM   40  H1  UNL     1       5.759   4.848   1.420  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.881   5.055  -0.351  1.00  0.00           H  
HETATM   42  H3  UNL     1       4.475   5.794   0.516  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.956   3.368   0.681  1.00  0.00           H  
HETATM   44  H5  UNL     1       8.088   1.219   0.700  1.00  0.00           H  
HETATM   45  H6  UNL     1       6.804  -0.874   0.276  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.358   2.295   0.322  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.649   0.938  -2.096  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.418   2.333   0.105  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.338  -4.223   0.584  1.00  0.00           H  
HETATM   50  H11 UNL     1       4.634  -1.912   0.385  1.00  0.00           H  
HETATM   51  H12 UNL     1       5.324  -1.825  -1.601  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.364  -4.067   0.127  1.00  0.00           H  
HETATM   53  H14 UNL     1       0.470  -3.735   1.924  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.867  -2.882  -0.284  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.821  -5.403   1.839  1.00  0.00           H  
HETATM   56  H17 UNL     1      -2.417  -6.406   1.401  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.816  -5.897  -0.598  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.907  -2.021   1.953  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.212  -1.930   2.659  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.648   0.118   1.561  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.813   1.084   0.532  1.00  0.00           H  
HETATM   62  H23 UNL     1      -4.380  -0.955  -1.078  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.742  -0.193   0.492  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.366   0.754  -2.240  1.00  0.00           H  
HETATM   65  H26 UNL     1      -7.185   0.386  -1.000  1.00  0.00           H  
HETATM   66  H27 UNL     1      -6.615   1.229   0.413  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.473   2.842  -0.164  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.803   3.918  -1.413  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.475   2.098  -2.976  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.551   3.538  -2.314  1.00  0.00           H  
HETATM   71  H32 UNL     1      -3.195   4.328  -2.223  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.393   3.830  -0.707  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   11   46
CONECT   10   47
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   48
CONECT   14   15   15   29
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   49
CONECT   18   19
CONECT   19   20   50
CONECT   20   51
CONECT   21   22   52   53
CONECT   22   23   24   28
CONECT   23   54
CONECT   24   25   25   26
CONECT   26   27   55   56
CONECT   27   57
CONECT   28   29   58   59
CONECT   29   30   60
CONECT   30   31
CONECT   31   32   39   61
CONECT   32   33   62   63
CONECT   33   34   35   64
CONECT   34   65   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70   71   72
END

HMDB0060822
     RDKit          3D
Doxorubicin-semiquinone
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.1416    4.9339    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    3.7528    0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    2.5032    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    2.4492    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    1.2279    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    0.0880    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    0.1788    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    1.3816    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.4506   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.7953   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.2160    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2905    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.4572    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.8679    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.0593    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.1232    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.3313    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.9971    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.0709   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -1.3970   -1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -3.3720    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -3.2540    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.3566   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -4.3639    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -4.4359    3.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -5.3778    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -5.1710   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.9703    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.7624    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.6781   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.4709   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    0.0131   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.0449   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    1.1018   -0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    2.3879   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    3.2320   -1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    2.2251   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    3.5643   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.1715   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    4.8481    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    5.0549   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    5.7944    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    3.3683    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    1.2194    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -0.8735    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    2.2950    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.9382   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    2.3326    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -4.2226    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.9124    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.8252   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -4.0666    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -3.7352    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.8825   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -5.4035    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -6.4059    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -5.8975   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.0209    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -1.9295    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.1183    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.0840    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.9550   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -0.1935    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.7545   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851    0.3857   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149    1.2285    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.8424   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    3.9176   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    2.0980   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    3.5382   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    4.3276   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.8304   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
  8  3  1  0
 18 11  1  0
 39 31  1  0
 19  7  1  0
 29 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃NO₁₁

Average Molecular Weight

547.557

Monoisotopic Molecular Weight

547.205360887

IUPAC Name

1-{4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,6,11,12-pentahydroxy-7-methoxy-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-hydroxyethan-1-one

Traditional Name

1-{4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,6,11,12-pentahydroxy-7-methoxy-3,4,6,11-tetrahydro-1H-tetracen-2-yl}-2-hydroxyethanone

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(O)C1=C(C2O)C(O)=C2CC(O)(CC(OC3CC(N)C(O)C(C)O3)C2=C1O)C(=O)CO

InChI Identifier

InChI=1S/C27H33NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22-23,25,29,31-36H,6-9,28H2,1-2H3

InChI Key

WHLRWGKIZVSENZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Alkyl aryl ether
Monosaccharide
Benzenoid
Oxane
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
1,2-aminoalcohol
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Acetal
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060822)

Organ

Kidney (HMDB: HMDB0060822)
Liver (HMDB: HMDB0060822)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060822)

Cellular substructure

Cytoplasm (HMDB: HMDB0060822)

Source

Endogenous

Endogenous (HMDB: HMDB0060822)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Doxorubicin Metabolism Pathway (PathBank: SMP0000650)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.49 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-1.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	212.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.64 m³·mol⁻¹	ChemAxon
Polarizability	56.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.582	30932474
DeepCCS	[M-H]-	212.186	30932474
DeepCCS	[M-2H]-	245.071	30932474
DeepCCS	[M+Na]+	220.494	30932474
AllCCS	[M+H]+	224.8	32859911
AllCCS	[M+H-H2O]+	223.3	32859911
AllCCS	[M+NH4]+	226.2	32859911
AllCCS	[M+Na]+	226.6	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	224.5	32859911
AllCCS	[M+HCOO]-	226.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Doxorubicin-semiquinone	COC1=CC=CC2=C1C(O)C1=C(C2O)C(O)=C2CC(O)(CC(OC3CC(N)C(O)C(C)O3)C2=C1O)C(=O)CO	4131.6	Standard polar	33892256
Doxorubicin-semiquinone	COC1=CC=CC2=C1C(O)C1=C(C2O)C(O)=C2CC(O)(CC(OC3CC(N)C(O)C(C)O3)C2=C1O)C(=O)CO	4378.4	Standard non polar	33892256
Doxorubicin-semiquinone	COC1=CC=CC2=C1C(O)C1=C(C2O)C(O)=C2CC(O)(CC(OC3CC(N)C(O)C(C)O3)C2=C1O)C(=O)CO	4796.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Doxorubicin-semiquinone,1TMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4854.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #2	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4876.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #3	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4801.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #4	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4899.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #5	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4866.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #6	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4837.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #7	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4838.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #8	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4870.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TMS,isomer #9	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4891.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4745.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #10	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4716.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #11	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4824.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #12	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4766.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #13	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4793.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #14	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4751.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #15	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4831.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #16	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4673.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #17	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4709.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #18	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4658.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #19	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4688.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #2	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4689.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #20	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4638.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #21	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4728.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #22	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4772.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #23	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4789.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #24	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4810.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #25	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4802.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #26	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4843.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #27	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4735.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #28	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4761.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #29	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4764.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #3	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4781.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #30	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4815.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #31	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4707.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #32	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4695.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #33	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4774.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #34	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4759.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #35	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4793.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #36	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4806.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #37	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4971.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #4	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4806.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #5	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4736.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #6	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4772.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #7	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4731.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #8	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4811.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TMS,isomer #9	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4757.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4521.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #10	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4518.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #11	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4553.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #12	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4489.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #13	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4597.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #14	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4673.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #15	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4619.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #16	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4659.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #17	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4603.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #18	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4704.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #19	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4646.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #2	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4613.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #20	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4665.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #21	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4633.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #22	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4710.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #23	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4626.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #24	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4603.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #25	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4647.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #26	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4610.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #27	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4696.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #28	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4650.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #29	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4854.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #3	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4621.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #30	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4539.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #31	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4644.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #32	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4587.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #33	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4630.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #34	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4559.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #35	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4666.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #36	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4597.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #37	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4545.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #38	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4576.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #39	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4511.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #4	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4567.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #40	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4625.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #41	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4666.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #42	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4690.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #43	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4654.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #44	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4727.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #45	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4650.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #46	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4622.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #47	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4667.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #48	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4630.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #49	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4715.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #5	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4611.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #50	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4668.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #51	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4877.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #52	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4545.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #53	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4502.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #54	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4529.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #55	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4446.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #56	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4570.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #57	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4567.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #58	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4579.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #59	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4547.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #6	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4555.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #60	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4611.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #61	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4544.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #62	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4519.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #63	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4562.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #64	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4511.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #65	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4603.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #66	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4553.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #67	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4768.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #68	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4614.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #69	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4632.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #7	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4652.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #70	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4591.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #71	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4666.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #72	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4674.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #73	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4662.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #74	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4693.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #75	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4666.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #76	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4729.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #77	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4709.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #78	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4890.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #79	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4594.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #8	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4570.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #80	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4569.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #81	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4652.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #82	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4641.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #83	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4674.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #84	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4677.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #85	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4886.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #86	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4573.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #87	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4610.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #88	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4611.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #89	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4806.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #9	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4568.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #90	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4660.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #91	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4831.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TMS,isomer #92	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4842.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4384.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #10	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4409.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #100	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4531.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #101	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4700.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #102	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4537.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #103	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4765.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #104	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4717.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #105	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4407.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #106	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4401.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #107	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4346.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #108	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4436.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #109	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4366.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #11	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4516.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #110	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4317.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #111	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4382.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #112	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4338.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #113	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4419.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #114	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4364.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #115	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4586.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #116	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4456.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #117	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4430.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #118	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4460.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #119	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4434.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #12	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4474.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #120	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4489.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #121	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4468.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #122	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4645.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #123	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4404.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #124	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4435.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #125	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4422.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #126	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4599.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #127	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4438.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #128	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4657.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #129	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4611.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #13	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4491.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #130	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4493.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #131	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4465.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #132	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4495.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #133	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4463.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #134	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4532.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #135	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4501.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #136	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4692.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #137	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4553.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #138	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4574.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #139	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4575.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #14	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4438.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #140	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4749.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #141	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4587.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #142	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4786.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #143	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4767.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #144	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4445.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #145	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4479.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #146	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4476.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #147	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4699.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #148	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4546.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #149	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4737.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #15	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4513.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #150	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4733.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #151	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4463.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #152	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4643.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #153	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4647.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #154	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4726.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #16	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4456.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #17	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4420.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #18	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4460.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #19	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4433.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #2	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4396.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #20	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4513.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #21	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4460.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #22	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4667.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #23	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4447.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #24	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4396.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #25	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4449.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #26	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4382.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #27	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4478.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #28	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4428.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #29	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4444.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #3	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4346.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #30	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4407.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #31	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4471.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #32	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4408.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #33	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4379.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #34	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4415.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #35	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4391.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #36	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4465.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #37	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4418.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #38	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4618.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #39	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4514.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #4	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4371.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #40	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4560.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #41	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4508.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #42	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4581.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #43	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4518.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #44	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4481.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #45	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4524.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #46	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4491.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #47	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4586.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #48	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4520.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #49	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4725.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #5	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4321.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #50	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4544.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #51	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	4527.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #52	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4545.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #53	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4530.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #54	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4593.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #55	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4558.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #56	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4747.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #57	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4510.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #58	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4534.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #59	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4517.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #6	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O	4413.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #60	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4681.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #61	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4529.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #62	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O	4743.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #63	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O	4698.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #64	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4410.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #65	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4358.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #66	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4394.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #67	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4324.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #68	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4432.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #69	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4476.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #7	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4486.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #70	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4516.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #71	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4441.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #72	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4529.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #73	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4471.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #74	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4426.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #75	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4475.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #76	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4437.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #77	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4528.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #78	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4468.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #79	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4682.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #8	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4434.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #80	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4434.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #81	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4466.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #82	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4419.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #83	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4495.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #84	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4423.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #85	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4392.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #86	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4438.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #87	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4399.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #88	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4487.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #89	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4433.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #9	COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4496.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #90	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2O[Si](C)(C)C	4639.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #91	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4554.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #92	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4529.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #93	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4554.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #94	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4542.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #95	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4606.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #96	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4572.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #97	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4767.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #98	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4518.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,4TMS,isomer #99	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C)CC3OC3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C	4548.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5070.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #2	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5092.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #3	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5031.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #4	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5118.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #5	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5106.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #6	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5066.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #7	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5084.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #8	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5077.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,1TBDMS,isomer #9	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5138.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5178.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #10	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5141.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #11	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5251.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #12	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5223.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #13	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5231.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #14	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5168.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #15	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5270.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #16	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5121.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #17	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5148.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #18	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5138.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #19	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5140.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #2	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5121.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #20	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5060.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #21	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5193.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #22	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5216.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #23	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5272.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #24	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5254.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #25	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5204.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #26	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5288.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #27	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5193.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #28	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5240.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #29	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5175.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #3	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5187.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #30	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5264.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #31	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5190.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #32	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5117.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #33	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5230.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #34	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5205.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #35	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5264.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #36	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5214.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #37	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5339.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #4	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5227.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #5	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5202.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #6	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5204.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #7	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5141.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #8	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5241.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,2TBDMS,isomer #9	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5177.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #1	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5127.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #10	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5170.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #11	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5190.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #12	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5070.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #13	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5201.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #14	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5298.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #15	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5246.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #16	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5270.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #17	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5156.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #18	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5291.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #19	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5318.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #2	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5213.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #20	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5322.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #21	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5211.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #22	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5329.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #23	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5290.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #24	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5208.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #25	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5293.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #26	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5198.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #27	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5302.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #28	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5200.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #29	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5421.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #3	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5255.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #30	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5154.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #31	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5274.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #32	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5235.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #33	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5259.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #34	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5136.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #35	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5266.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #36	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5232.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #37	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5200.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #38	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5216.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #39	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5098.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #4	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5219.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #40	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5235.2	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #41	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5335.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #42	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5346.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #43	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5224.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #44	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5360.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #45	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5307.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #46	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5230.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #47	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5321.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #48	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5215.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #49	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5327.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #5	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5246.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #50	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5231.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #51	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O[Si](C)(C)C(C)(C)C	5432.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #52	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5170.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #53	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5150.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #54	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5171.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #55	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5028.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #56	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5167.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #57	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5238.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #58	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5244.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #59	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5129.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #6	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5133.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #60	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5246.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #61	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5224.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #62	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5138.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #63	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5225.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #64	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5112.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #65	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5222.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #66	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5116.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #67	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5360.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #68	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5285.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #69	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5297.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #7	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5253.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #70	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5184.5	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #71	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5297.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #72	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5373.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #73	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5285.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #74	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5372.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #75	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5272.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #76	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5373.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #77	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5274.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #78	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5472.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #79	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5271.4	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #8	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O[Si](C)(C)C(C)(C)C	5174.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #80	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5175.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #81	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5276.7	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #82	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5272.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #83	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5342.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #84	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5254.9	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #85	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2O	5455.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #86	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O	5194.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #87	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5273.8	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #88	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5173.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #89	COC1=CC=CC2=C1C(O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5410.3	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #9	COC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2O	5201.1	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #90	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5278.0	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #91	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5443.6	Semi standard non polar	33892256
Doxorubicin-semiquinone,3TBDMS,isomer #92	COC1=CC=CC2=C1C(O)C1=C(O)C3=C(CC(O)(C(=CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(C)O3)C(O)=C1C2O	5405.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS ("Doxorubicin-semiquinone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 10V, Positive-QTOF	splash10-0f8a-0002790000-a8c108c699377e348c31	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 20V, Positive-QTOF	splash10-0uyi-0423920000-dbf9166be0865fe36806	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 40V, Positive-QTOF	splash10-0pc0-7229600000-f8c2348d1003a9460e7d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 10V, Negative-QTOF	splash10-0002-0002390000-3b667c382d89aa8dc35b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 20V, Negative-QTOF	splash10-0694-4208950000-9a77c1cf22c05b9462b5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 40V, Negative-QTOF	splash10-0670-5205910000-1ddd35a53c9a33bd3c95	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 10V, Positive-QTOF	splash10-0f7k-0102690000-b6b549c51c34fc4cee78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 20V, Positive-QTOF	splash10-01qa-1902340000-112840ae484ddea86baa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 40V, Positive-QTOF	splash10-03ei-3910310000-6185e401804575ba6042	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 10V, Negative-QTOF	splash10-0002-0002290000-17cf8354bdf534e01866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 20V, Negative-QTOF	splash10-00kr-0009630000-1abed97b9d0e17a10110	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doxorubicin-semiquinone 40V, Negative-QTOF	splash10-0006-0026790000-826d7ef3d610087ae5c0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Doxorubicin Metabolism Pathway		Not Available

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769967

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Doxorubicin-semiquinone (HMDB0060822)

MOL for HMDB0060822 (Doxorubicin-semiquinone)

3D MOL for HMDB0060822 (Doxorubicin-semiquinone)

3D SDF for HMDB0060822 (Doxorubicin-semiquinone)

3D-SDF for HMDB0060822 (Doxorubicin-semiquinone)

PDB for HMDB0060822 (Doxorubicin-semiquinone)

3D PDB for HMDB0060822 (Doxorubicin-semiquinone)

SMILES for HMDB0060822 (Doxorubicin-semiquinone)

INCHI for HMDB0060822 (Doxorubicin-semiquinone)

Structure for HMDB0060822 (Doxorubicin-semiquinone)

3D Structure for HMDB0060822 (Doxorubicin-semiquinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra