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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:38:53 UTC

Update Date

2021-09-26 23:00:51 UTC

HMDB ID

HMDB0249785

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ceftolozane

Description

Ceftolozane, also known as CXA-101, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Ceftolozane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceftolozane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceftolozane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112108392D          

 45 48  0  0  0  0            999 V2000
   -7.0577    8.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    9.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357    9.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    9.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   10.0701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8973    8.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    8.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    7.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    6.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    6.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    5.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    8.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    6.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    7.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    7.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    8.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    5.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    5.6252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8570    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    4.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    3.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    4.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    5.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    4.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    7.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    8.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  CHG  2   6  -1  29   1
M  END

HMDB0249785
     RDKit          3D
Ceftolozane
 75 78  0  0  0  0  0  0  0  0999 V2000
    4.1096   -4.1338   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -2.9144   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.3664    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -2.8566   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.2072    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -0.3507    1.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.8094    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.1303    2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    1.6427    2.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    2.8038    3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203    3.5276    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151    3.9617    2.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.1154    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -2.1742    0.5179 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0331   -2.3708    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -1.9508   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.2645   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.7326   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.8419   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.0334   -3.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.0215   -1.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.0836   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.1352   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.0563   -2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.7536   -1.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.0186   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.3672   -2.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.3627   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.0762   -0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    1.4320   -1.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    1.9482   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552    3.2409   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149    2.3273   -3.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9178    0.9859   -2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0355    1.2943   -2.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7928   -0.3080   -1.9408 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3092    0.0059    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.7501    1.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -0.8705    3.3385 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    0.0647    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.4049    4.5985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    0.4132    2.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.0421   -2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -3.2285   -0.7629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -2.3334    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -4.4417   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -3.9830   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -4.9947   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   -3.5890    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019   -2.5264   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227   -0.5800    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279    1.3724    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    3.5167    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    2.5440    4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    4.4123    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    2.8222    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059    4.7113    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    4.4613    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.3249    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -3.5371    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.0415    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.1924   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.9964   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.1028   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201    3.0652   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793    3.7646   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6411    3.9339   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703    1.6090   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    3.3186   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2852    2.4152   -4.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7724    0.5510    4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921    0.4894    5.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -2.5747   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.9085    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.4163    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 14  2  1  0
 45 16  1  0
 43 21  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 20 62  1  0
 24 63  1  0
 25 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 45 74  1  0
 45 75  1  0
M  CHG  2  14   1  36  -1
M  END

  Mrv1652309112108392D          

 45 48  0  0  0  0            999 V2000
   -7.0577    8.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    9.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9357    9.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    9.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   10.0701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8973    8.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    8.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    7.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    6.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    6.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    5.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    8.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    6.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    7.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    7.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    8.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    5.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    5.6252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8570    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    4.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    3.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    4.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    5.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    4.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    7.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    8.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  CHG  2   6  -1  29   1
M  END
> <DATABASE_ID>
HMDB0249785

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2C(SC1)C(NC(=O)C(=NOC(C)(C)C([O-])=O)C1=NSC(N)=N1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)

> <INCHI_KEY>
JHFNIHVVXRKLEF-UHFFFAOYSA-N

> <FORMULA>
C23H30N12O8S2

> <MOLECULAR_WEIGHT>
666.69

> <EXACT_MASS>
666.175098322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.93792130459836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-8.681195890170303

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.0183570652532903

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4906846933396265

> <JCHEM_PKA_STRONGEST_BASIC>
9.112085945109587

> <JCHEM_POLAR_SURFACE_AREA>
302.21000000000004

> <JCHEM_REFRACTIVITY>
194.5119

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-{[(2-aminoethyl)carbamoyl]amino}-2-methylpyrazol-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249785
     RDKit          3D
Ceftolozane
 75 78  0  0  0  0  0  0  0  0999 V2000
    4.1096   -4.1338   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -2.9144   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.3664    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -2.8566   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.2072    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -0.3507    1.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.8094    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.1303    2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    1.6427    2.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    2.8038    3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203    3.5276    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151    3.9617    2.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.1154    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -2.1742    0.5179 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0331   -2.3708    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -1.9508   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.2645   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.7326   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.8419   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.0334   -3.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.0215   -1.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.0836   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.1352   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.0563   -2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.7536   -1.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.0186   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.3672   -2.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.3627   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.0762   -0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    1.4320   -1.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    1.9482   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552    3.2409   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149    2.3273   -3.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9178    0.9859   -2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0355    1.2943   -2.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7928   -0.3080   -1.9408 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3092    0.0059    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.7501    1.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -0.8705    3.3385 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    0.0647    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.4049    4.5985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    0.4132    2.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.0421   -2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -3.2285   -0.7629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -2.3334    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -4.4417   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -3.9830   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -4.9947   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   -3.5890    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019   -2.5264   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227   -0.5800    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279    1.3724    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    3.5167    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    2.5440    4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    4.4123    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    2.8222    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059    4.7113    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    4.4613    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.3249    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -3.5371    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.0415    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.1924   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.9964   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.1028   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201    3.0652   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793    3.7646   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6411    3.9339   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703    1.6090   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    3.3186   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2852    2.4152   -4.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7724    0.5510    4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921    0.4894    5.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -2.5747   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.9085    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.4163    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 14  2  1  0
 45 16  1  0
 43 21  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 20 62  1  0
 24 63  1  0
 25 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 45 74  1  0
 45 75  1  0
M  CHG  2  14   1  36  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.174  15.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.977  16.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.781  17.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.947  17.360   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -14.468  17.119   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -12.395  18.798   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0     -11.008  14.966   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -9.487  15.207   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -8.518  14.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.070  12.573   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -8.231  11.281   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0      -9.200  10.084   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0     -10.638  10.636   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -10.558  12.174   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0     -11.930   9.797   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.997  14.251   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.445  15.689   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -6.028  13.054   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.507  13.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.261  12.390   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.356  13.636   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.602  14.541   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.843  16.062   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.824  13.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.198  12.068   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.103  10.822   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      -2.635  10.983   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       1.334  11.907   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.960  10.500   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0       3.466  10.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.627   8.649   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.221   8.022   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.190   9.167   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.342   9.006   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.900   6.516   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       4.961   7.879   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.295   8.649   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.295  10.189   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       7.628   7.879   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.962   8.649   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.296   7.879   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      11.629   8.649   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.081  14.721   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.612  14.560   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.545  16.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   19   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   43                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   29   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   24   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0249785
HETATM    1  C1  UNL     1       4.110  -4.134  -0.809  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.361  -2.914  -0.068  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.561  -2.366   0.132  1.00  0.00           C  
HETATM    4  N2  UNL     1       6.825  -2.857  -0.333  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.396  -1.207   0.887  1.00  0.00           C  
HETATM    6  N3  UNL     1       6.457  -0.351   1.286  1.00  0.00           N  
HETATM    7  C4  UNL     1       6.283   0.809   2.079  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.119   1.130   2.485  1.00  0.00           O  
HETATM    9  N4  UNL     1       7.379   1.643   2.443  1.00  0.00           N  
HETATM   10  C5  UNL     1       7.135   2.804   3.254  1.00  0.00           C  
HETATM   11  C6  UNL     1       8.420   3.528   3.499  1.00  0.00           C  
HETATM   12  N5  UNL     1       9.015   3.962   2.261  1.00  0.00           N  
HETATM   13  C7  UNL     1       4.060  -1.115   1.109  1.00  0.00           C  
HETATM   14  N6  UNL     1       3.408  -2.174   0.518  1.00  0.00           N1+
HETATM   15  C8  UNL     1       2.033  -2.371   0.618  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.951  -1.951  -0.162  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.876  -1.265  -1.258  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.010  -0.733  -1.978  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.200  -0.842  -1.715  1.00  0.00           O  
HETATM   20  O3  UNL     1       1.781   0.033  -3.158  1.00  0.00           O  
HETATM   21  N7  UNL     1      -0.451  -1.021  -1.827  1.00  0.00           N  
HETATM   22  C12 UNL     1      -1.338  -0.084  -2.318  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.297   1.135  -2.745  1.00  0.00           O  
HETATM   24  C13 UNL     1      -2.490  -1.056  -2.177  1.00  0.00           C  
HETATM   25  N8  UNL     1      -3.326  -0.754  -1.038  1.00  0.00           N  
HETATM   26  C14 UNL     1      -4.507  -0.019  -1.176  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.789   0.367  -2.365  1.00  0.00           O  
HETATM   28  C15 UNL     1      -5.450   0.363  -0.162  1.00  0.00           C  
HETATM   29  N9  UNL     1      -6.498   1.076  -0.501  1.00  0.00           N  
HETATM   30  O6  UNL     1      -6.647   1.432  -1.819  1.00  0.00           O  
HETATM   31  C16 UNL     1      -7.800   1.948  -2.409  1.00  0.00           C  
HETATM   32  C17 UNL     1      -8.255   3.241  -1.757  1.00  0.00           C  
HETATM   33  C18 UNL     1      -7.415   2.327  -3.853  1.00  0.00           C  
HETATM   34  C19 UNL     1      -8.918   0.986  -2.448  1.00  0.00           C  
HETATM   35  O7  UNL     1     -10.036   1.294  -2.942  1.00  0.00           O  
HETATM   36  O8  UNL     1      -8.793  -0.308  -1.941  1.00  0.00           O1-
HETATM   37  C20 UNL     1      -5.309   0.006   1.275  1.00  0.00           C  
HETATM   38  N10 UNL     1      -4.286  -0.750   1.684  1.00  0.00           N  
HETATM   39  S1  UNL     1      -4.533  -0.870   3.339  1.00  0.00           S  
HETATM   40  C21 UNL     1      -5.956   0.065   3.442  1.00  0.00           C  
HETATM   41  N11 UNL     1      -6.755   0.405   4.599  1.00  0.00           N  
HETATM   42  N12 UNL     1      -6.151   0.413   2.179  1.00  0.00           N  
HETATM   43  C22 UNL     1      -1.430  -2.042  -2.093  1.00  0.00           C  
HETATM   44  S2  UNL     1      -1.340  -3.229  -0.763  1.00  0.00           S  
HETATM   45  C23 UNL     1      -0.419  -2.333   0.482  1.00  0.00           C  
HETATM   46  H1  UNL     1       5.026  -4.442  -1.354  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.334  -3.983  -1.608  1.00  0.00           H  
HETATM   48  H3  UNL     1       3.852  -4.995  -0.148  1.00  0.00           H  
HETATM   49  H4  UNL     1       7.288  -3.589   0.234  1.00  0.00           H  
HETATM   50  H5  UNL     1       7.302  -2.526  -1.194  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.423  -0.580   0.984  1.00  0.00           H  
HETATM   52  H7  UNL     1       8.328   1.372   2.100  1.00  0.00           H  
HETATM   53  H8  UNL     1       6.432   3.517   2.775  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.714   2.544   4.251  1.00  0.00           H  
HETATM   55  H10 UNL     1       8.209   4.412   4.124  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.106   2.822   4.032  1.00  0.00           H  
HETATM   57  H12 UNL     1       9.706   4.711   2.501  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.256   4.461   1.725  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.574  -0.325   1.669  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.934  -3.537   0.853  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.784  -2.042   1.733  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.979  -0.192  -3.739  1.00  0.00           H  
HETATM   63  H18 UNL     1      -3.022  -0.996  -3.159  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.033  -1.103  -0.115  1.00  0.00           H  
HETATM   65  H20 UNL     1      -9.020   3.065  -0.994  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.379   3.765  -1.288  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.641   3.934  -2.533  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.670   1.609  -4.252  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.876   3.319  -3.829  1.00  0.00           H  
HETATM   70  H25 UNL     1      -8.285   2.415  -4.505  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.772   0.551   4.453  1.00  0.00           H  
HETATM   72  H27 UNL     1      -6.292   0.489   5.513  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.268  -2.575  -3.082  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.254  -2.908   1.399  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.929  -1.416   0.755  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   14
CONECT    3    4    5    5
CONECT    4   49   50
CONECT    5    6   13
CONECT    6    7   51
CONECT    7    8    8    9
CONECT    9   10   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   57   58
CONECT   13   14   14   59
CONECT   14   15
CONECT   15   16   60   61
CONECT   16   17   17   45
CONECT   17   18   21
CONECT   18   19   19   20
CONECT   20   62
CONECT   21   22   43
CONECT   22   23   23   24
CONECT   24   25   43   63
CONECT   25   26   64
CONECT   26   27   27   28
CONECT   28   29   29   37
CONECT   29   30
CONECT   30   31
CONECT   31   32   33   34
CONECT   32   65   66   67
CONECT   33   68   69   70
CONECT   34   35   35   36
CONECT   37   38   38   42
CONECT   38   39
CONECT   39   40
CONECT   40   41   42   42
CONECT   41   71   72
CONECT   43   44   73
CONECT   44   45
CONECT   45   74   75
END

HMDB0249785
     RDKit          3D
Ceftolozane
 75 78  0  0  0  0  0  0  0  0999 V2000
    4.1096   -4.1338   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -2.9144   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.3664    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -2.8566   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.2072    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -0.3507    1.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.8094    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.1303    2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    1.6427    2.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    2.8038    3.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203    3.5276    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151    3.9617    2.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.1154    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -2.1742    0.5179 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0331   -2.3708    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -1.9508   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.2645   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.7326   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.8419   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.0334   -3.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.0215   -1.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.0836   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.1352   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -1.0563   -2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.7536   -1.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.0186   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.3672   -2.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.3627   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.0762   -0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    1.4320   -1.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    1.9482   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552    3.2409   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149    2.3273   -3.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9178    0.9859   -2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0355    1.2943   -2.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7928   -0.3080   -1.9408 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3092    0.0059    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.7501    1.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -0.8705    3.3385 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    0.0647    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.4049    4.5985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    0.4132    2.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.0421   -2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -3.2285   -0.7629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -2.3334    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -4.4417   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -3.9830   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -4.9947   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884   -3.5890    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019   -2.5264   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227   -0.5800    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279    1.3724    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    3.5167    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    2.5440    4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    4.4123    4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    2.8222    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059    4.7113    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    4.4613    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.3249    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -3.5371    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.0415    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.1924   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.9964   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.1028   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201    3.0652   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793    3.7646   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6411    3.9339   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703    1.6090   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763    3.3186   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2852    2.4152   -4.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7724    0.5510    4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921    0.4894    5.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -2.5747   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.9085    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.4163    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 14  2  1  0
 45 16  1  0
 43 21  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 20 62  1  0
 24 63  1  0
 25 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 45 74  1  0
 45 75  1  0
M  CHG  2  14   1  36  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ceftolozane sulfate	HMDB
CXA-101	HMDB

Chemical Formula

C₂₃H₃₀N₁₂O₈S₂

Average Molecular Weight

666.69

Monoisotopic Molecular Weight

666.175098322

IUPAC Name

5-amino-2-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium

Traditional Name

3-amino-1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-{[(2-aminoethyl)carbamoyl]amino}-2-methylpyrazol-1-ium

CAS Registry Number

Not Available

SMILES

CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2C(SC1)C(NC(=O)C(=NOC(C)(C)C([O-])=O)C1=NSC(N)=N1)C2=O)C(O)=O

InChI Identifier

InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)

InChI Key

JHFNIHVVXRKLEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Cephem
Meta-thiazine
Dicarboxylic acid or derivatives
Azole
Beta-lactam
Heteroaromatic compound
Pyrazole
Tertiary carboxylic acid amide
Thiadiazole
Azetidine
Amino acid
Carboxamide group
Isourea
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hemithioaminal
Thioether
Organic salt
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic zwitterion
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249785)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-8.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.49	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	302.21 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.51 m³·mol⁻¹	ChemAxon
Polarizability	64.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.475	30932474
DeepCCS	[M-H]-	237.58	30932474
DeepCCS	[M-2H]-	270.819	30932474
DeepCCS	[M+Na]+	245.169	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftolozane	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2C(SC1)C(NC(=O)C(=NOC(C)(C)C([O-])=O)C1=NSC(N)=N1)C2=O)C(O)=O	6023.5	Standard polar	33892256
Ceftolozane	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2C(SC1)C(NC(=O)C(=NOC(C)(C)C([O-])=O)C1=NSC(N)=N1)C2=O)C(O)=O	4990.8	Standard non polar	33892256
Ceftolozane	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2C(SC1)C(NC(=O)C(=NOC(C)(C)C([O-])=O)C1=NSC(N)=N1)C2=O)C(O)=O	6140.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftolozane,1TMS,isomer #1	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5635.6	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #1	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4820.9	Standard non polar	33892256
Ceftolozane,1TMS,isomer #1	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	11034.7	Standard polar	33892256
Ceftolozane,1TMS,isomer #2	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5776.8	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #2	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4975.7	Standard non polar	33892256
Ceftolozane,1TMS,isomer #2	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10795.3	Standard polar	33892256
Ceftolozane,1TMS,isomer #3	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5747.6	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #3	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5035.6	Standard non polar	33892256
Ceftolozane,1TMS,isomer #3	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10790.6	Standard polar	33892256
Ceftolozane,1TMS,isomer #4	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5728.5	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #4	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4918.1	Standard non polar	33892256
Ceftolozane,1TMS,isomer #4	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	11051.6	Standard polar	33892256
Ceftolozane,1TMS,isomer #5	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5507.5	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #5	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4938.6	Standard non polar	33892256
Ceftolozane,1TMS,isomer #5	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10885.7	Standard polar	33892256
Ceftolozane,1TMS,isomer #6	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5572.0	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #6	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4984.1	Standard non polar	33892256
Ceftolozane,1TMS,isomer #6	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	11021.7	Standard polar	33892256
Ceftolozane,1TMS,isomer #7	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5531.4	Semi standard non polar	33892256
Ceftolozane,1TMS,isomer #7	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4901.2	Standard non polar	33892256
Ceftolozane,1TMS,isomer #7	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10818.1	Standard polar	33892256
Ceftolozane,2TMS,isomer #1	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5614.6	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #1	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4851.6	Standard non polar	33892256
Ceftolozane,2TMS,isomer #1	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10380.8	Standard polar	33892256
Ceftolozane,2TMS,isomer #10	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5519.7	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #10	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4955.7	Standard non polar	33892256
Ceftolozane,2TMS,isomer #10	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10190.6	Standard polar	33892256
Ceftolozane,2TMS,isomer #11	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5549.7	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #11	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4996.2	Standard non polar	33892256
Ceftolozane,2TMS,isomer #11	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10344.3	Standard polar	33892256
Ceftolozane,2TMS,isomer #12	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5511.1	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #12	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4940.1	Standard non polar	33892256
Ceftolozane,2TMS,isomer #12	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10107.3	Standard polar	33892256
Ceftolozane,2TMS,isomer #13	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5675.5	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #13	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4981.9	Standard non polar	33892256
Ceftolozane,2TMS,isomer #13	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10444.3	Standard polar	33892256
Ceftolozane,2TMS,isomer #14	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5458.4	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #14	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4997.3	Standard non polar	33892256
Ceftolozane,2TMS,isomer #14	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10169.7	Standard polar	33892256
Ceftolozane,2TMS,isomer #15	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5567.3	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #15	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5078.6	Standard non polar	33892256
Ceftolozane,2TMS,isomer #15	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10426.7	Standard polar	33892256
Ceftolozane,2TMS,isomer #16	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5665.9	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #16	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5123.0	Standard non polar	33892256
Ceftolozane,2TMS,isomer #16	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10448.5	Standard polar	33892256
Ceftolozane,2TMS,isomer #17	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5479.2	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #17	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4978.8	Standard non polar	33892256
Ceftolozane,2TMS,isomer #17	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10134.9	Standard polar	33892256
Ceftolozane,2TMS,isomer #18	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5473.3	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #18	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4928.1	Standard non polar	33892256
Ceftolozane,2TMS,isomer #18	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10436.7	Standard polar	33892256
Ceftolozane,2TMS,isomer #19	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5528.4	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #19	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4962.5	Standard non polar	33892256
Ceftolozane,2TMS,isomer #19	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10604.3	Standard polar	33892256
Ceftolozane,2TMS,isomer #2	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5585.5	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #2	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4893.7	Standard non polar	33892256
Ceftolozane,2TMS,isomer #2	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10397.1	Standard polar	33892256
Ceftolozane,2TMS,isomer #20	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5488.1	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #20	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	4888.8	Standard non polar	33892256
Ceftolozane,2TMS,isomer #20	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	10369.7	Standard polar	33892256
Ceftolozane,2TMS,isomer #21	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5582.7	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #21	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5031.6	Standard non polar	33892256
Ceftolozane,2TMS,isomer #21	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	10478.6	Standard polar	33892256
Ceftolozane,2TMS,isomer #22	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5290.3	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #22	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4962.1	Standard non polar	33892256
Ceftolozane,2TMS,isomer #22	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10399.4	Standard polar	33892256
Ceftolozane,2TMS,isomer #23	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5276.7	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #23	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4912.6	Standard non polar	33892256
Ceftolozane,2TMS,isomer #23	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10248.8	Standard polar	33892256
Ceftolozane,2TMS,isomer #24	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5341.6	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #24	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4949.7	Standard non polar	33892256
Ceftolozane,2TMS,isomer #24	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10412.0	Standard polar	33892256
Ceftolozane,2TMS,isomer #3	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5579.6	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #3	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4805.5	Standard non polar	33892256
Ceftolozane,2TMS,isomer #3	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10627.3	Standard polar	33892256
Ceftolozane,2TMS,isomer #4	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5376.6	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #4	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4820.6	Standard non polar	33892256
Ceftolozane,2TMS,isomer #4	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10494.6	Standard polar	33892256
Ceftolozane,2TMS,isomer #5	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5444.1	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #5	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4852.0	Standard non polar	33892256
Ceftolozane,2TMS,isomer #5	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10644.9	Standard polar	33892256
Ceftolozane,2TMS,isomer #6	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5388.9	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #6	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4793.8	Standard non polar	33892256
Ceftolozane,2TMS,isomer #6	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10406.5	Standard polar	33892256
Ceftolozane,2TMS,isomer #7	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5704.6	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #7	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5039.7	Standard non polar	33892256
Ceftolozane,2TMS,isomer #7	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10145.5	Standard polar	33892256
Ceftolozane,2TMS,isomer #8	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5709.5	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #8	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4960.4	Standard non polar	33892256
Ceftolozane,2TMS,isomer #8	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10375.1	Standard polar	33892256
Ceftolozane,2TMS,isomer #9	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5623.5	Semi standard non polar	33892256
Ceftolozane,2TMS,isomer #9	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5060.6	Standard non polar	33892256
Ceftolozane,2TMS,isomer #9	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10286.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #1	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5576.6	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #1	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4917.3	Standard non polar	33892256
Ceftolozane,3TMS,isomer #1	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9757.1	Standard polar	33892256
Ceftolozane,3TMS,isomer #10	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5558.6	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #10	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4989.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #10	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10094.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #11	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5367.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #11	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4874.0	Standard non polar	33892256
Ceftolozane,3TMS,isomer #11	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9761.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #12	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5394.8	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #12	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4825.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #12	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10074.0	Standard polar	33892256
Ceftolozane,3TMS,isomer #13	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5447.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #13	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4852.0	Standard non polar	33892256
Ceftolozane,3TMS,isomer #13	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10244.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #14	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5395.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #14	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	4800.3	Standard non polar	33892256
Ceftolozane,3TMS,isomer #14	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	9970.7	Standard polar	33892256
Ceftolozane,3TMS,isomer #15	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5490.6	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #15	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	4928.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #15	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	10093.2	Standard polar	33892256
Ceftolozane,3TMS,isomer #16	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5211.8	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #16	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4865.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #16	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10082.0	Standard polar	33892256
Ceftolozane,3TMS,isomer #17	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5194.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #17	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4818.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #17	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9909.9	Standard polar	33892256
Ceftolozane,3TMS,isomer #18	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5256.4	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #18	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4852.1	Standard non polar	33892256
Ceftolozane,3TMS,isomer #18	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	10075.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #19	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5678.8	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #19	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4998.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #19	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9821.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #2	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5607.7	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #2	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4851.4	Standard non polar	33892256
Ceftolozane,3TMS,isomer #2	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9953.9	Standard polar	33892256
Ceftolozane,3TMS,isomer #20	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5572.6	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #20	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5107.4	Standard non polar	33892256
Ceftolozane,3TMS,isomer #20	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9589.5	Standard polar	33892256
Ceftolozane,3TMS,isomer #21	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5486.7	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #21	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4999.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #21	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9477.2	Standard polar	33892256
Ceftolozane,3TMS,isomer #22	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5560.8	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #22	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5081.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #22	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9746.4	Standard polar	33892256
Ceftolozane,3TMS,isomer #23	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5660.1	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #23	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5124.6	Standard non polar	33892256
Ceftolozane,3TMS,isomer #23	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9755.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #24	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5466.7	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #24	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4998.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #24	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9435.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #25	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5614.4	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #25	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5057.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #25	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9794.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #26	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5518.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #26	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4954.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #26	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9719.9	Standard polar	33892256
Ceftolozane,3TMS,isomer #27	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5544.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #27	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4984.3	Standard non polar	33892256
Ceftolozane,3TMS,isomer #27	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9898.5	Standard polar	33892256
Ceftolozane,3TMS,isomer #28	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5492.4	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #28	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	4936.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #28	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	9640.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #29	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5578.7	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #29	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5069.6	Standard non polar	33892256
Ceftolozane,3TMS,isomer #29	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	9702.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5499.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4939.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9912.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #30	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5414.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #30	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5034.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #30	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9698.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #31	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5449.5	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #31	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5072.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #31	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9858.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #32	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5407.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #32	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5042.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #32	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9617.0	Standard polar	33892256
Ceftolozane,3TMS,isomer #33	CN1C(N[Si](C)(C)C)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5329.9	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #33	CN1C(N[Si](C)(C)C)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4983.3	Standard non polar	33892256
Ceftolozane,3TMS,isomer #33	CN1C(N[Si](C)(C)C)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9718.5	Standard polar	33892256
Ceftolozane,3TMS,isomer #34	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5311.5	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #34	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4939.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #34	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9555.4	Standard polar	33892256
Ceftolozane,3TMS,isomer #35	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5341.9	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #35	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4973.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #35	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9724.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #36	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5446.3	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #36	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4966.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #36	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9754.1	Standard polar	33892256
Ceftolozane,3TMS,isomer #37	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5546.3	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #37	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5049.0	Standard non polar	33892256
Ceftolozane,3TMS,isomer #37	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10032.7	Standard polar	33892256
Ceftolozane,3TMS,isomer #38	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5645.1	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #38	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5076.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #38	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10039.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #39	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5459.4	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #39	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	4944.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #39	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	9726.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #4	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5411.1	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #4	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4845.2	Standard non polar	33892256
Ceftolozane,3TMS,isomer #4	CN1C(N[Si](C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9846.7	Standard polar	33892256
Ceftolozane,3TMS,isomer #40	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5538.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #40	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5070.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #40	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	9790.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #41	CN1C(N)=C(N(C(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5305.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #41	CN1C(N)=C(N(C(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5053.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #41	CN1C(N)=C(N(C(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9768.0	Standard polar	33892256
Ceftolozane,3TMS,isomer #42	CN1C(N)=C(N(C(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5417.1	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #42	CN1C(N)=C(N(C(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5093.8	Standard non polar	33892256
Ceftolozane,3TMS,isomer #42	CN1C(N)=C(N(C(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9847.1	Standard polar	33892256
Ceftolozane,3TMS,isomer #43	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5251.5	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #43	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4965.3	Standard non polar	33892256
Ceftolozane,3TMS,isomer #43	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9549.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #44	CN1C(N)=C(NC(=O)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5534.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #44	CN1C(N)=C(NC(=O)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5128.4	Standard non polar	33892256
Ceftolozane,3TMS,isomer #44	CN1C(N)=C(NC(=O)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10089.5	Standard polar	33892256
Ceftolozane,3TMS,isomer #45	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5351.9	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #45	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5037.0	Standard non polar	33892256
Ceftolozane,3TMS,isomer #45	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9811.7	Standard polar	33892256
Ceftolozane,3TMS,isomer #46	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5447.6	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #46	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5085.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #46	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9815.3	Standard polar	33892256
Ceftolozane,3TMS,isomer #47	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5295.4	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #47	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4966.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #47	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	9960.9	Standard polar	33892256
Ceftolozane,3TMS,isomer #48	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5287.5	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #48	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	4913.9	Standard non polar	33892256
Ceftolozane,3TMS,isomer #48	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	9789.8	Standard polar	33892256
Ceftolozane,3TMS,isomer #49	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5354.7	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #49	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5045.0	Standard non polar	33892256
Ceftolozane,3TMS,isomer #49	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	9860.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #5	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5446.3	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #5	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4881.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #5	CN1C(N[Si](C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10000.7	Standard polar	33892256
Ceftolozane,3TMS,isomer #50	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5337.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #50	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	4940.2	Standard non polar	33892256
Ceftolozane,3TMS,isomer #50	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	9974.9	Standard polar	33892256
Ceftolozane,3TMS,isomer #51	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5417.0	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #51	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	5058.1	Standard non polar	33892256
Ceftolozane,3TMS,isomer #51	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C2SC1	10046.7	Standard polar	33892256
Ceftolozane,3TMS,isomer #52	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5382.2	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #52	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	5016.7	Standard non polar	33892256
Ceftolozane,3TMS,isomer #52	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C2SC1	9794.0	Standard polar	33892256
Ceftolozane,3TMS,isomer #53	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5127.5	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #53	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4963.4	Standard non polar	33892256
Ceftolozane,3TMS,isomer #53	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9831.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #6	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	5391.5	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #6	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	4844.2	Standard non polar	33892256
Ceftolozane,3TMS,isomer #6	CN1C(N[Si](C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C)C2SC1	9728.5	Standard polar	33892256
Ceftolozane,3TMS,isomer #7	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	5561.6	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #7	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	4869.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #7	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C)=N3)C2SC1	10032.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #8	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5353.7	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #8	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4879.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #8	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9834.6	Standard polar	33892256
Ceftolozane,3TMS,isomer #9	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5456.4	Semi standard non polar	33892256
Ceftolozane,3TMS,isomer #9	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4954.5	Standard non polar	33892256
Ceftolozane,3TMS,isomer #9	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C)[Si](C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10085.0	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #1	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5815.6	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #1	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	4995.3	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #1	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10802.6	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5910.1	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5151.4	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10531.9	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #3	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5881.8	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #3	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5212.1	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #3	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10540.3	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #4	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5872.8	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #4	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5139.7	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #4	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	10747.0	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #5	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5707.9	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #5	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5118.1	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #5	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10600.9	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #6	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5767.4	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #6	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5154.0	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #6	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10755.9	Standard polar	33892256
Ceftolozane,1TBDMS,isomer #7	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5731.0	Semi standard non polar	33892256
Ceftolozane,1TBDMS,isomer #7	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5074.7	Standard non polar	33892256
Ceftolozane,1TBDMS,isomer #7	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	10563.0	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5891.6	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5164.7	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10003.3	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #10	CN1C(N[Si](C)(C)C(C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5818.3	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #10	CN1C(N[Si](C)(C)C(C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5274.3	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #10	CN1C(N[Si](C)(C)C(C)(C)C)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9781.9	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #11	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5846.4	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #11	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5303.6	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #11	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9943.1	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #12	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5816.1	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #12	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5266.5	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #12	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	9727.2	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #13	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5926.8	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #13	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5331.3	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #13	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	9986.7	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #14	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5762.9	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #14	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5323.8	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #14	CN1C(N)=C(N(C(=O)NCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9782.5	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #15	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5859.1	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #15	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5383.0	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #15	CN1C(N)=C(NC(=O)N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10030.9	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #16	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	6004.9	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #16	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5394.3	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #16	CN1C(N)=C(NC(=O)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10052.8	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #17	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5793.6	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #17	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5305.0	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #17	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	9774.3	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #18	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5777.1	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #18	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5282.9	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #18	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	9975.8	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #19	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5825.0	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #19	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5302.9	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #19	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	10157.6	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #2	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5885.9	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #2	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5209.4	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #2	CN1C(N)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10045.8	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #20	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5794.7	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #20	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5248.1	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #20	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C2SC1	9941.3	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #21	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C2SC1	5930.0	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #21	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C2SC1	5352.9	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #21	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C2SC1	10010.5	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #22	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5665.7	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #22	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5274.1	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #22	CN1C(N)=C(N(C(=O)N(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10024.7	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #23	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5628.1	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #23	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5244.9	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #23	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	9872.1	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #24	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5681.1	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #24	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5270.6	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #24	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	10046.3	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #3	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5888.5	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #3	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5154.3	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #3	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	10211.8	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #4	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5710.3	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #4	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5145.2	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #4	CN1C(N)=C(N(C(=O)NCCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10124.3	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #5	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5781.1	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #5	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5167.5	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #5	CN1C(N)=C(NC(=O)N(CCN)[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	10288.2	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #6	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5749.7	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #6	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	5118.7	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #6	CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)C(N(C(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)[Si](C)(C)C(C)(C)C)C2SC1	10066.1	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #7	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5951.0	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #7	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5356.0	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #7	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN[Si](C)(C)C(C)(C)C)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9741.9	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #8	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5950.5	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #8	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	5307.4	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #8	CN1C(N[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N[Si](C)(C)C(C)(C)C)=N3)C2SC1	9895.6	Standard polar	33892256
Ceftolozane,2TBDMS,isomer #9	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5932.9	Semi standard non polar	33892256
Ceftolozane,2TBDMS,isomer #9	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	5360.5	Standard non polar	33892256
Ceftolozane,2TBDMS,isomer #9	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC(=O)NCCN)C=[N+]1CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)[O-])C3=NSC(N)=N3)C2SC1	9868.8	Standard polar	33892256

Spectra

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72389177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceftolozane/tazobactam

METLIN ID

Not Available

PubChem Compound

75984602

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ceftolozane (HMDB0249785)

MOL for HMDB0249785 (Ceftolozane)

3D MOL for HMDB0249785 (Ceftolozane)

3D SDF for HMDB0249785 (Ceftolozane)

3D-SDF for HMDB0249785 (Ceftolozane)

PDB for HMDB0249785 (Ceftolozane)

3D PDB for HMDB0249785 (Ceftolozane)

SMILES for HMDB0249785 (Ceftolozane)

INCHI for HMDB0249785 (Ceftolozane)

Structure for HMDB0249785 (Ceftolozane)

3D Structure for HMDB0249785 (Ceftolozane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra