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Showing metabocard for Ceftolozane (HMDB0249785)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:38:53 UTC
Update Date2021-09-26 23:00:51 UTC
HMDB IDHMDB0249785
Secondary Accession NumbersNone
Metabolite Identification
Common NameCeftolozane
DescriptionCeftolozane, 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249785 (Ceftolozane)


  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
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  8  9  2  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  CHG  2   6  -1  29   1
M  END
Download

3D MOL for HMDB0249785 (Ceftolozane)

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
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    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
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   -1.4303   -2.0421   -2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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  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
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 11 12  1  0
  5 13  1  0
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 25 26  1  0
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 31 33  1  0
 31 34  1  0
 34 35  2  0
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 28 37  1  0
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 39 40  1  0
 40 41  1  0
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 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
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 12 57  1  0
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 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
Download

3D SDF for HMDB0249785 (Ceftolozane)


  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

$$$$
Download

3D-SDF for HMDB0249785 (Ceftolozane)

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
Download

PDB for HMDB0249785 (Ceftolozane)

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
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3D PDB for HMDB0249785 (Ceftolozane)

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
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SMILES for HMDB0249785 (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
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INCHI for HMDB0249785 (Ceftolozane)

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ceftolozane sulfateHMDB
CXA-101HMDB
Chemical FormulaC23H30N12O8S2
Average Molecular Weight666.69
Monoisotopic Molecular Weight666.175098322
IUPAC Name5-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 Name3-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 NumberNot 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 KeyJHFNIHVVXRKLEF-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ALOGPS
logP-8.7ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.49ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area302.21 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity194.51 m³·mol⁻¹ChemAxon
Polarizability64.94 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+239.47530932474
DeepCCS[M-H]-237.5830932474
DeepCCS[M-2H]-270.81930932474
DeepCCS[M+Na]+245.16930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.3981 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid546.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid197.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid82.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid344.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid357.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1141.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid663.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid70.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid841.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid289.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate523.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA748.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water543.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CeftolozaneCN1C(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)=O6023.5Standard polar33892256
CeftolozaneCN1C(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)=O4990.8Standard non polar33892256
CeftolozaneCN1C(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)=O6140.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ceftolozane,1TMS,isomer #1CN1C(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)C2SC15635.6Semi standard non polar33892256
Ceftolozane,1TMS,isomer #1CN1C(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)C2SC14820.9Standard non polar33892256
Ceftolozane,1TMS,isomer #1CN1C(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)C2SC111034.7Standard polar33892256
Ceftolozane,1TMS,isomer #2CN1C(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)C2SC15776.8Semi standard non polar33892256
Ceftolozane,1TMS,isomer #2CN1C(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)C2SC14975.7Standard non polar33892256
Ceftolozane,1TMS,isomer #2CN1C(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)C2SC110795.3Standard polar33892256
Ceftolozane,1TMS,isomer #3CN1C(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)C2SC15747.6Semi standard non polar33892256
Ceftolozane,1TMS,isomer #3CN1C(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)C2SC15035.6Standard non polar33892256
Ceftolozane,1TMS,isomer #3CN1C(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)C2SC110790.6Standard polar33892256
Ceftolozane,1TMS,isomer #4CN1C(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)C2SC15728.5Semi standard non polar33892256
Ceftolozane,1TMS,isomer #4CN1C(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)C2SC14918.1Standard non polar33892256
Ceftolozane,1TMS,isomer #4CN1C(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)C2SC111051.6Standard polar33892256
Ceftolozane,1TMS,isomer #5CN1C(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)C2SC15507.5Semi standard non polar33892256
Ceftolozane,1TMS,isomer #5CN1C(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)C2SC14938.6Standard non polar33892256
Ceftolozane,1TMS,isomer #5CN1C(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)C2SC110885.7Standard polar33892256
Ceftolozane,1TMS,isomer #6CN1C(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)C2SC15572.0Semi standard non polar33892256
Ceftolozane,1TMS,isomer #6CN1C(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)C2SC14984.1Standard non polar33892256
Ceftolozane,1TMS,isomer #6CN1C(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)C2SC111021.7Standard polar33892256
Ceftolozane,1TMS,isomer #7CN1C(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)C2SC15531.4Semi standard non polar33892256
Ceftolozane,1TMS,isomer #7CN1C(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)C2SC14901.2Standard non polar33892256
Ceftolozane,1TMS,isomer #7CN1C(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)C2SC110818.1Standard polar33892256
Ceftolozane,2TMS,isomer #1CN1C(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)C2SC15614.6Semi standard non polar33892256
Ceftolozane,2TMS,isomer #1CN1C(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)C2SC14851.6Standard non polar33892256
Ceftolozane,2TMS,isomer #1CN1C(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)C2SC110380.8Standard polar33892256
Ceftolozane,2TMS,isomer #10CN1C(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)C2SC15519.7Semi standard non polar33892256
Ceftolozane,2TMS,isomer #10CN1C(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)C2SC14955.7Standard non polar33892256
Ceftolozane,2TMS,isomer #10CN1C(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)C2SC110190.6Standard polar33892256
Ceftolozane,2TMS,isomer #11CN1C(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)C2SC15549.7Semi standard non polar33892256
Ceftolozane,2TMS,isomer #11CN1C(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)C2SC14996.2Standard non polar33892256
Ceftolozane,2TMS,isomer #11CN1C(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)C2SC110344.3Standard polar33892256
Ceftolozane,2TMS,isomer #12CN1C(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)C2SC15511.1Semi standard non polar33892256
Ceftolozane,2TMS,isomer #12CN1C(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)C2SC14940.1Standard non polar33892256
Ceftolozane,2TMS,isomer #12CN1C(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)C2SC110107.3Standard polar33892256
Ceftolozane,2TMS,isomer #13CN1C(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)C2SC15675.5Semi standard non polar33892256
Ceftolozane,2TMS,isomer #13CN1C(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)C2SC14981.9Standard non polar33892256
Ceftolozane,2TMS,isomer #13CN1C(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)C2SC110444.3Standard polar33892256
Ceftolozane,2TMS,isomer #14CN1C(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)C2SC15458.4Semi standard non polar33892256
Ceftolozane,2TMS,isomer #14CN1C(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)C2SC14997.3Standard non polar33892256
Ceftolozane,2TMS,isomer #14CN1C(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)C2SC110169.7Standard polar33892256
Ceftolozane,2TMS,isomer #15CN1C(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)C2SC15567.3Semi standard non polar33892256
Ceftolozane,2TMS,isomer #15CN1C(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)C2SC15078.6Standard non polar33892256
Ceftolozane,2TMS,isomer #15CN1C(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)C2SC110426.7Standard polar33892256
Ceftolozane,2TMS,isomer #16CN1C(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)C2SC15665.9Semi standard non polar33892256
Ceftolozane,2TMS,isomer #16CN1C(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)C2SC15123.0Standard non polar33892256
Ceftolozane,2TMS,isomer #16CN1C(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)C2SC110448.5Standard polar33892256
Ceftolozane,2TMS,isomer #17CN1C(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)C2SC15479.2Semi standard non polar33892256
Ceftolozane,2TMS,isomer #17CN1C(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)C2SC14978.8Standard non polar33892256
Ceftolozane,2TMS,isomer #17CN1C(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)C2SC110134.9Standard polar33892256
Ceftolozane,2TMS,isomer #18CN1C(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)C2SC15473.3Semi standard non polar33892256
Ceftolozane,2TMS,isomer #18CN1C(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)C2SC14928.1Standard non polar33892256
Ceftolozane,2TMS,isomer #18CN1C(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)C2SC110436.7Standard polar33892256
Ceftolozane,2TMS,isomer #19CN1C(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)C2SC15528.4Semi standard non polar33892256
Ceftolozane,2TMS,isomer #19CN1C(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)C2SC14962.5Standard non polar33892256
Ceftolozane,2TMS,isomer #19CN1C(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)C2SC110604.3Standard polar33892256
Ceftolozane,2TMS,isomer #2CN1C(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)C2SC15585.5Semi standard non polar33892256
Ceftolozane,2TMS,isomer #2CN1C(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)C2SC14893.7Standard non polar33892256
Ceftolozane,2TMS,isomer #2CN1C(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)C2SC110397.1Standard polar33892256
Ceftolozane,2TMS,isomer #20CN1C(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)C2SC15488.1Semi standard non polar33892256
Ceftolozane,2TMS,isomer #20CN1C(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)C2SC14888.8Standard non polar33892256
Ceftolozane,2TMS,isomer #20CN1C(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)C2SC110369.7Standard polar33892256
Ceftolozane,2TMS,isomer #21CN1C(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)C2SC15582.7Semi standard non polar33892256
Ceftolozane,2TMS,isomer #21CN1C(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)C2SC15031.6Standard non polar33892256
Ceftolozane,2TMS,isomer #21CN1C(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)C2SC110478.6Standard polar33892256
Ceftolozane,2TMS,isomer #22CN1C(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)C2SC15290.3Semi standard non polar33892256
Ceftolozane,2TMS,isomer #22CN1C(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)C2SC14962.1Standard non polar33892256
Ceftolozane,2TMS,isomer #22CN1C(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)C2SC110399.4Standard polar33892256
Ceftolozane,2TMS,isomer #23CN1C(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)C2SC15276.7Semi standard non polar33892256
Ceftolozane,2TMS,isomer #23CN1C(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)C2SC14912.6Standard non polar33892256
Ceftolozane,2TMS,isomer #23CN1C(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)C2SC110248.8Standard polar33892256
Ceftolozane,2TMS,isomer #24CN1C(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)C2SC15341.6Semi standard non polar33892256
Ceftolozane,2TMS,isomer #24CN1C(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)C2SC14949.7Standard non polar33892256
Ceftolozane,2TMS,isomer #24CN1C(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)C2SC110412.0Standard polar33892256
Ceftolozane,2TMS,isomer #3CN1C(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)C2SC15579.6Semi standard non polar33892256
Ceftolozane,2TMS,isomer #3CN1C(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)C2SC14805.5Standard non polar33892256
Ceftolozane,2TMS,isomer #3CN1C(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)C2SC110627.3Standard polar33892256
Ceftolozane,2TMS,isomer #4CN1C(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)C2SC15376.6Semi standard non polar33892256
Ceftolozane,2TMS,isomer #4CN1C(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)C2SC14820.6Standard non polar33892256
Ceftolozane,2TMS,isomer #4CN1C(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)C2SC110494.6Standard polar33892256
Ceftolozane,2TMS,isomer #5CN1C(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)C2SC15444.1Semi standard non polar33892256
Ceftolozane,2TMS,isomer #5CN1C(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)C2SC14852.0Standard non polar33892256
Ceftolozane,2TMS,isomer #5CN1C(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)C2SC110644.9Standard polar33892256
Ceftolozane,2TMS,isomer #6CN1C(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)C2SC15388.9Semi standard non polar33892256
Ceftolozane,2TMS,isomer #6CN1C(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)C2SC14793.8Standard non polar33892256
Ceftolozane,2TMS,isomer #6CN1C(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)C2SC110406.5Standard polar33892256
Ceftolozane,2TMS,isomer #7CN1C(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)C2SC15704.6Semi standard non polar33892256
Ceftolozane,2TMS,isomer #7CN1C(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)C2SC15039.7Standard non polar33892256
Ceftolozane,2TMS,isomer #7CN1C(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)C2SC110145.5Standard polar33892256
Ceftolozane,2TMS,isomer #8CN1C(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)C2SC15709.5Semi standard non polar33892256
Ceftolozane,2TMS,isomer #8CN1C(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)C2SC14960.4Standard non polar33892256
Ceftolozane,2TMS,isomer #8CN1C(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)C2SC110375.1Standard polar33892256
Ceftolozane,2TMS,isomer #9CN1C(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)C2SC15623.5Semi standard non polar33892256
Ceftolozane,2TMS,isomer #9CN1C(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)C2SC15060.6Standard non polar33892256
Ceftolozane,2TMS,isomer #9CN1C(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)C2SC110286.6Standard polar33892256
Ceftolozane,3TMS,isomer #1CN1C(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)C2SC15576.6Semi standard non polar33892256
Ceftolozane,3TMS,isomer #1CN1C(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)C2SC14917.3Standard non polar33892256
Ceftolozane,3TMS,isomer #1CN1C(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)C2SC19757.1Standard polar33892256
Ceftolozane,3TMS,isomer #10CN1C(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)C2SC15558.6Semi standard non polar33892256
Ceftolozane,3TMS,isomer #10CN1C(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)C2SC14989.7Standard non polar33892256
Ceftolozane,3TMS,isomer #10CN1C(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)C2SC110094.8Standard polar33892256
Ceftolozane,3TMS,isomer #11CN1C(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)C2SC15367.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #11CN1C(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)C2SC14874.0Standard non polar33892256
Ceftolozane,3TMS,isomer #11CN1C(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)C2SC19761.3Standard polar33892256
Ceftolozane,3TMS,isomer #12CN1C(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)C2SC15394.8Semi standard non polar33892256
Ceftolozane,3TMS,isomer #12CN1C(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)C2SC14825.9Standard non polar33892256
Ceftolozane,3TMS,isomer #12CN1C(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)C2SC110074.0Standard polar33892256
Ceftolozane,3TMS,isomer #13CN1C(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)C2SC15447.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #13CN1C(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)C2SC14852.0Standard non polar33892256
Ceftolozane,3TMS,isomer #13CN1C(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)C2SC110244.6Standard polar33892256
Ceftolozane,3TMS,isomer #14CN1C(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)C2SC15395.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #14CN1C(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)C2SC14800.3Standard non polar33892256
Ceftolozane,3TMS,isomer #14CN1C(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)C2SC19970.7Standard polar33892256
Ceftolozane,3TMS,isomer #15CN1C(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)C2SC15490.6Semi standard non polar33892256
Ceftolozane,3TMS,isomer #15CN1C(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)C2SC14928.5Standard non polar33892256
Ceftolozane,3TMS,isomer #15CN1C(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)C2SC110093.2Standard polar33892256
Ceftolozane,3TMS,isomer #16CN1C(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)C2SC15211.8Semi standard non polar33892256
Ceftolozane,3TMS,isomer #16CN1C(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)C2SC14865.5Standard non polar33892256
Ceftolozane,3TMS,isomer #16CN1C(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)C2SC110082.0Standard polar33892256
Ceftolozane,3TMS,isomer #17CN1C(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)C2SC15194.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #17CN1C(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)C2SC14818.9Standard non polar33892256
Ceftolozane,3TMS,isomer #17CN1C(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)C2SC19909.9Standard polar33892256
Ceftolozane,3TMS,isomer #18CN1C(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)C2SC15256.4Semi standard non polar33892256
Ceftolozane,3TMS,isomer #18CN1C(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)C2SC14852.1Standard non polar33892256
Ceftolozane,3TMS,isomer #18CN1C(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)C2SC110075.8Standard polar33892256
Ceftolozane,3TMS,isomer #19CN1C(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)C2SC15678.8Semi standard non polar33892256
Ceftolozane,3TMS,isomer #19CN1C(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)C2SC14998.5Standard non polar33892256
Ceftolozane,3TMS,isomer #19CN1C(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)C2SC19821.3Standard polar33892256
Ceftolozane,3TMS,isomer #2CN1C(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)C2SC15607.7Semi standard non polar33892256
Ceftolozane,3TMS,isomer #2CN1C(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)C2SC14851.4Standard non polar33892256
Ceftolozane,3TMS,isomer #2CN1C(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)C2SC19953.9Standard polar33892256
Ceftolozane,3TMS,isomer #20CN1C(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)C2SC15572.6Semi standard non polar33892256
Ceftolozane,3TMS,isomer #20CN1C(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)C2SC15107.4Standard non polar33892256
Ceftolozane,3TMS,isomer #20CN1C(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)C2SC19589.5Standard polar33892256
Ceftolozane,3TMS,isomer #21CN1C(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)C2SC15486.7Semi standard non polar33892256
Ceftolozane,3TMS,isomer #21CN1C(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)C2SC14999.5Standard non polar33892256
Ceftolozane,3TMS,isomer #21CN1C(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)C2SC19477.2Standard polar33892256
Ceftolozane,3TMS,isomer #22CN1C(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)C2SC15560.8Semi standard non polar33892256
Ceftolozane,3TMS,isomer #22CN1C(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)C2SC15081.9Standard non polar33892256
Ceftolozane,3TMS,isomer #22CN1C(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)C2SC19746.4Standard polar33892256
Ceftolozane,3TMS,isomer #23CN1C(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)C2SC15660.1Semi standard non polar33892256
Ceftolozane,3TMS,isomer #23CN1C(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)C2SC15124.6Standard non polar33892256
Ceftolozane,3TMS,isomer #23CN1C(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)C2SC19755.3Standard polar33892256
Ceftolozane,3TMS,isomer #24CN1C(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)C2SC15466.7Semi standard non polar33892256
Ceftolozane,3TMS,isomer #24CN1C(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)C2SC14998.5Standard non polar33892256
Ceftolozane,3TMS,isomer #24CN1C(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)C2SC19435.8Standard polar33892256
Ceftolozane,3TMS,isomer #25CN1C(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)C2SC15614.4Semi standard non polar33892256
Ceftolozane,3TMS,isomer #25CN1C(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)C2SC15057.5Standard non polar33892256
Ceftolozane,3TMS,isomer #25CN1C(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)C2SC19794.3Standard polar33892256
Ceftolozane,3TMS,isomer #26CN1C(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)C2SC15518.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #26CN1C(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)C2SC14954.7Standard non polar33892256
Ceftolozane,3TMS,isomer #26CN1C(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)C2SC19719.9Standard polar33892256
Ceftolozane,3TMS,isomer #27CN1C(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)C2SC15544.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #27CN1C(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)C2SC14984.3Standard non polar33892256
Ceftolozane,3TMS,isomer #27CN1C(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)C2SC19898.5Standard polar33892256
Ceftolozane,3TMS,isomer #28CN1C(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)C2SC15492.4Semi standard non polar33892256
Ceftolozane,3TMS,isomer #28CN1C(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)C2SC14936.9Standard non polar33892256
Ceftolozane,3TMS,isomer #28CN1C(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)C2SC19640.3Standard polar33892256
Ceftolozane,3TMS,isomer #29CN1C(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)C2SC15578.7Semi standard non polar33892256
Ceftolozane,3TMS,isomer #29CN1C(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)C2SC15069.6Standard non polar33892256
Ceftolozane,3TMS,isomer #29CN1C(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)C2SC19702.6Standard polar33892256
Ceftolozane,3TMS,isomer #3CN1C(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)C2SC15499.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #3CN1C(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)C2SC14939.7Standard non polar33892256
Ceftolozane,3TMS,isomer #3CN1C(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)C2SC19912.3Standard polar33892256
Ceftolozane,3TMS,isomer #30CN1C(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)C2SC15414.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #30CN1C(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)C2SC15034.7Standard non polar33892256
Ceftolozane,3TMS,isomer #30CN1C(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)C2SC19698.6Standard polar33892256
Ceftolozane,3TMS,isomer #31CN1C(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)C2SC15449.5Semi standard non polar33892256
Ceftolozane,3TMS,isomer #31CN1C(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)C2SC15072.7Standard non polar33892256
Ceftolozane,3TMS,isomer #31CN1C(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)C2SC19858.8Standard polar33892256
Ceftolozane,3TMS,isomer #32CN1C(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)C2SC15407.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #32CN1C(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)C2SC15042.7Standard non polar33892256
Ceftolozane,3TMS,isomer #32CN1C(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)C2SC19617.0Standard polar33892256
Ceftolozane,3TMS,isomer #33CN1C(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)C2SC15329.9Semi standard non polar33892256
Ceftolozane,3TMS,isomer #33CN1C(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)C2SC14983.3Standard non polar33892256
Ceftolozane,3TMS,isomer #33CN1C(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)C2SC19718.5Standard polar33892256
Ceftolozane,3TMS,isomer #34CN1C(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)C2SC15311.5Semi standard non polar33892256
Ceftolozane,3TMS,isomer #34CN1C(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)C2SC14939.7Standard non polar33892256
Ceftolozane,3TMS,isomer #34CN1C(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)C2SC19555.4Standard polar33892256
Ceftolozane,3TMS,isomer #35CN1C(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)C2SC15341.9Semi standard non polar33892256
Ceftolozane,3TMS,isomer #35CN1C(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)C2SC14973.9Standard non polar33892256
Ceftolozane,3TMS,isomer #35CN1C(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)C2SC19724.3Standard polar33892256
Ceftolozane,3TMS,isomer #36CN1C(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)C2SC15446.3Semi standard non polar33892256
Ceftolozane,3TMS,isomer #36CN1C(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)C2SC14966.5Standard non polar33892256
Ceftolozane,3TMS,isomer #36CN1C(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)C2SC19754.1Standard polar33892256
Ceftolozane,3TMS,isomer #37CN1C(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)C2SC15546.3Semi standard non polar33892256
Ceftolozane,3TMS,isomer #37CN1C(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)C2SC15049.0Standard non polar33892256
Ceftolozane,3TMS,isomer #37CN1C(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)C2SC110032.7Standard polar33892256
Ceftolozane,3TMS,isomer #38CN1C(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)C2SC15645.1Semi standard non polar33892256
Ceftolozane,3TMS,isomer #38CN1C(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)C2SC15076.5Standard non polar33892256
Ceftolozane,3TMS,isomer #38CN1C(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)C2SC110039.8Standard polar33892256
Ceftolozane,3TMS,isomer #39CN1C(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)C2SC15459.4Semi standard non polar33892256
Ceftolozane,3TMS,isomer #39CN1C(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)C2SC14944.9Standard non polar33892256
Ceftolozane,3TMS,isomer #39CN1C(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)C2SC19726.8Standard polar33892256
Ceftolozane,3TMS,isomer #4CN1C(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)C2SC15411.1Semi standard non polar33892256
Ceftolozane,3TMS,isomer #4CN1C(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)C2SC14845.2Standard non polar33892256
Ceftolozane,3TMS,isomer #4CN1C(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)C2SC19846.7Standard polar33892256
Ceftolozane,3TMS,isomer #40CN1C(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)C2SC15538.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #40CN1C(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)C2SC15070.9Standard non polar33892256
Ceftolozane,3TMS,isomer #40CN1C(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)C2SC19790.6Standard polar33892256
Ceftolozane,3TMS,isomer #41CN1C(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)C2SC15305.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #41CN1C(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)C2SC15053.7Standard non polar33892256
Ceftolozane,3TMS,isomer #41CN1C(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)C2SC19768.0Standard polar33892256
Ceftolozane,3TMS,isomer #42CN1C(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)C2SC15417.1Semi standard non polar33892256
Ceftolozane,3TMS,isomer #42CN1C(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)C2SC15093.8Standard non polar33892256
Ceftolozane,3TMS,isomer #42CN1C(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)C2SC19847.1Standard polar33892256
Ceftolozane,3TMS,isomer #43CN1C(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)C2SC15251.5Semi standard non polar33892256
Ceftolozane,3TMS,isomer #43CN1C(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)C2SC14965.3Standard non polar33892256
Ceftolozane,3TMS,isomer #43CN1C(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)C2SC19549.6Standard polar33892256
Ceftolozane,3TMS,isomer #44CN1C(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)C2SC15534.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #44CN1C(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)C2SC15128.4Standard non polar33892256
Ceftolozane,3TMS,isomer #44CN1C(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)C2SC110089.5Standard polar33892256
Ceftolozane,3TMS,isomer #45CN1C(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)C2SC15351.9Semi standard non polar33892256
Ceftolozane,3TMS,isomer #45CN1C(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)C2SC15037.0Standard non polar33892256
Ceftolozane,3TMS,isomer #45CN1C(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)C2SC19811.7Standard polar33892256
Ceftolozane,3TMS,isomer #46CN1C(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)C2SC15447.6Semi standard non polar33892256
Ceftolozane,3TMS,isomer #46CN1C(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)C2SC15085.9Standard non polar33892256
Ceftolozane,3TMS,isomer #46CN1C(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)C2SC19815.3Standard polar33892256
Ceftolozane,3TMS,isomer #47CN1C(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)C2SC15295.4Semi standard non polar33892256
Ceftolozane,3TMS,isomer #47CN1C(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)C2SC14966.7Standard non polar33892256
Ceftolozane,3TMS,isomer #47CN1C(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)C2SC19960.9Standard polar33892256
Ceftolozane,3TMS,isomer #48CN1C(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)C2SC15287.5Semi standard non polar33892256
Ceftolozane,3TMS,isomer #48CN1C(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)C2SC14913.9Standard non polar33892256
Ceftolozane,3TMS,isomer #48CN1C(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)C2SC19789.8Standard polar33892256
Ceftolozane,3TMS,isomer #49CN1C(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)C2SC15354.7Semi standard non polar33892256
Ceftolozane,3TMS,isomer #49CN1C(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)C2SC15045.0Standard non polar33892256
Ceftolozane,3TMS,isomer #49CN1C(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)C2SC19860.6Standard polar33892256
Ceftolozane,3TMS,isomer #5CN1C(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)C2SC15446.3Semi standard non polar33892256
Ceftolozane,3TMS,isomer #5CN1C(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)C2SC14881.5Standard non polar33892256
Ceftolozane,3TMS,isomer #5CN1C(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)C2SC110000.7Standard polar33892256
Ceftolozane,3TMS,isomer #50CN1C(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)C2SC15337.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #50CN1C(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)C2SC14940.2Standard non polar33892256
Ceftolozane,3TMS,isomer #50CN1C(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)C2SC19974.9Standard polar33892256
Ceftolozane,3TMS,isomer #51CN1C(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)C2SC15417.0Semi standard non polar33892256
Ceftolozane,3TMS,isomer #51CN1C(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)C2SC15058.1Standard non polar33892256
Ceftolozane,3TMS,isomer #51CN1C(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)C2SC110046.7Standard polar33892256
Ceftolozane,3TMS,isomer #52CN1C(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)C2SC15382.2Semi standard non polar33892256
Ceftolozane,3TMS,isomer #52CN1C(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)C2SC15016.7Standard non polar33892256
Ceftolozane,3TMS,isomer #52CN1C(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)C2SC19794.0Standard polar33892256
Ceftolozane,3TMS,isomer #53CN1C(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)C2SC15127.5Semi standard non polar33892256
Ceftolozane,3TMS,isomer #53CN1C(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)C2SC14963.4Standard non polar33892256
Ceftolozane,3TMS,isomer #53CN1C(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)C2SC19831.6Standard polar33892256
Ceftolozane,3TMS,isomer #6CN1C(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)C2SC15391.5Semi standard non polar33892256
Ceftolozane,3TMS,isomer #6CN1C(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)C2SC14844.2Standard non polar33892256
Ceftolozane,3TMS,isomer #6CN1C(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)C2SC19728.5Standard polar33892256
Ceftolozane,3TMS,isomer #7CN1C(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)C2SC15561.6Semi standard non polar33892256
Ceftolozane,3TMS,isomer #7CN1C(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)C2SC14869.5Standard non polar33892256
Ceftolozane,3TMS,isomer #7CN1C(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)C2SC110032.6Standard polar33892256
Ceftolozane,3TMS,isomer #8CN1C(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)C2SC15353.7Semi standard non polar33892256
Ceftolozane,3TMS,isomer #8CN1C(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)C2SC14879.5Standard non polar33892256
Ceftolozane,3TMS,isomer #8CN1C(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)C2SC19834.6Standard polar33892256
Ceftolozane,3TMS,isomer #9CN1C(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)C2SC15456.4Semi standard non polar33892256
Ceftolozane,3TMS,isomer #9CN1C(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)C2SC14954.5Standard non polar33892256
Ceftolozane,3TMS,isomer #9CN1C(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)C2SC110085.0Standard polar33892256
Ceftolozane,1TBDMS,isomer #1CN1C(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)C2SC15815.6Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #1CN1C(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)C2SC14995.3Standard non polar33892256
Ceftolozane,1TBDMS,isomer #1CN1C(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)C2SC110802.6Standard polar33892256
Ceftolozane,1TBDMS,isomer #2CN1C(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)C2SC15910.1Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #2CN1C(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)C2SC15151.4Standard non polar33892256
Ceftolozane,1TBDMS,isomer #2CN1C(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)C2SC110531.9Standard polar33892256
Ceftolozane,1TBDMS,isomer #3CN1C(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)C2SC15881.8Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #3CN1C(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)C2SC15212.1Standard non polar33892256
Ceftolozane,1TBDMS,isomer #3CN1C(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)C2SC110540.3Standard polar33892256
Ceftolozane,1TBDMS,isomer #4CN1C(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)C2SC15872.8Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #4CN1C(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)C2SC15139.7Standard non polar33892256
Ceftolozane,1TBDMS,isomer #4CN1C(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)C2SC110747.0Standard polar33892256
Ceftolozane,1TBDMS,isomer #5CN1C(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)C2SC15707.9Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #5CN1C(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)C2SC15118.1Standard non polar33892256
Ceftolozane,1TBDMS,isomer #5CN1C(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)C2SC110600.9Standard polar33892256
Ceftolozane,1TBDMS,isomer #6CN1C(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)C2SC15767.4Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #6CN1C(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)C2SC15154.0Standard non polar33892256
Ceftolozane,1TBDMS,isomer #6CN1C(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)C2SC110755.9Standard polar33892256
Ceftolozane,1TBDMS,isomer #7CN1C(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)C2SC15731.0Semi standard non polar33892256
Ceftolozane,1TBDMS,isomer #7CN1C(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)C2SC15074.7Standard non polar33892256
Ceftolozane,1TBDMS,isomer #7CN1C(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)C2SC110563.0Standard polar33892256
Ceftolozane,2TBDMS,isomer #1CN1C(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)C2SC15891.6Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #1CN1C(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)C2SC15164.7Standard non polar33892256
Ceftolozane,2TBDMS,isomer #1CN1C(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)C2SC110003.3Standard polar33892256
Ceftolozane,2TBDMS,isomer #10CN1C(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)C2SC15818.3Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #10CN1C(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)C2SC15274.3Standard non polar33892256
Ceftolozane,2TBDMS,isomer #10CN1C(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)C2SC19781.9Standard polar33892256
Ceftolozane,2TBDMS,isomer #11CN1C(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)C2SC15846.4Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #11CN1C(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)C2SC15303.6Standard non polar33892256
Ceftolozane,2TBDMS,isomer #11CN1C(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)C2SC19943.1Standard polar33892256
Ceftolozane,2TBDMS,isomer #12CN1C(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)C2SC15816.1Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #12CN1C(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)C2SC15266.5Standard non polar33892256
Ceftolozane,2TBDMS,isomer #12CN1C(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)C2SC19727.2Standard polar33892256
Ceftolozane,2TBDMS,isomer #13CN1C(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)C2SC15926.8Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #13CN1C(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)C2SC15331.3Standard non polar33892256
Ceftolozane,2TBDMS,isomer #13CN1C(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)C2SC19986.7Standard polar33892256
Ceftolozane,2TBDMS,isomer #14CN1C(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)C2SC15762.9Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #14CN1C(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)C2SC15323.8Standard non polar33892256
Ceftolozane,2TBDMS,isomer #14CN1C(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)C2SC19782.5Standard polar33892256
Ceftolozane,2TBDMS,isomer #15CN1C(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)C2SC15859.1Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #15CN1C(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)C2SC15383.0Standard non polar33892256
Ceftolozane,2TBDMS,isomer #15CN1C(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)C2SC110030.9Standard polar33892256
Ceftolozane,2TBDMS,isomer #16CN1C(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)C2SC16004.9Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #16CN1C(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)C2SC15394.3Standard non polar33892256
Ceftolozane,2TBDMS,isomer #16CN1C(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)C2SC110052.8Standard polar33892256
Ceftolozane,2TBDMS,isomer #17CN1C(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)C2SC15793.6Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #17CN1C(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)C2SC15305.0Standard non polar33892256
Ceftolozane,2TBDMS,isomer #17CN1C(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)C2SC19774.3Standard polar33892256
Ceftolozane,2TBDMS,isomer #18CN1C(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)C2SC15777.1Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #18CN1C(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)C2SC15282.9Standard non polar33892256
Ceftolozane,2TBDMS,isomer #18CN1C(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)C2SC19975.8Standard polar33892256
Ceftolozane,2TBDMS,isomer #19CN1C(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)C2SC15825.0Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #19CN1C(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)C2SC15302.9Standard non polar33892256
Ceftolozane,2TBDMS,isomer #19CN1C(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)C2SC110157.6Standard polar33892256
Ceftolozane,2TBDMS,isomer #2CN1C(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)C2SC15885.9Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #2CN1C(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)C2SC15209.4Standard non polar33892256
Ceftolozane,2TBDMS,isomer #2CN1C(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)C2SC110045.8Standard polar33892256
Ceftolozane,2TBDMS,isomer #20CN1C(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)C2SC15794.7Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #20CN1C(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)C2SC15248.1Standard non polar33892256
Ceftolozane,2TBDMS,isomer #20CN1C(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)C2SC19941.3Standard polar33892256
Ceftolozane,2TBDMS,isomer #21CN1C(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)C2SC15930.0Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #21CN1C(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)C2SC15352.9Standard non polar33892256
Ceftolozane,2TBDMS,isomer #21CN1C(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)C2SC110010.5Standard polar33892256
Ceftolozane,2TBDMS,isomer #22CN1C(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)C2SC15665.7Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #22CN1C(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)C2SC15274.1Standard non polar33892256
Ceftolozane,2TBDMS,isomer #22CN1C(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)C2SC110024.7Standard polar33892256
Ceftolozane,2TBDMS,isomer #23CN1C(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)C2SC15628.1Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #23CN1C(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)C2SC15244.9Standard non polar33892256
Ceftolozane,2TBDMS,isomer #23CN1C(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)C2SC19872.1Standard polar33892256
Ceftolozane,2TBDMS,isomer #24CN1C(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)C2SC15681.1Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #24CN1C(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)C2SC15270.6Standard non polar33892256
Ceftolozane,2TBDMS,isomer #24CN1C(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)C2SC110046.3Standard polar33892256
Ceftolozane,2TBDMS,isomer #3CN1C(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)C2SC15888.5Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #3CN1C(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)C2SC15154.3Standard non polar33892256
Ceftolozane,2TBDMS,isomer #3CN1C(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)C2SC110211.8Standard polar33892256
Ceftolozane,2TBDMS,isomer #4CN1C(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)C2SC15710.3Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #4CN1C(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)C2SC15145.2Standard non polar33892256
Ceftolozane,2TBDMS,isomer #4CN1C(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)C2SC110124.3Standard polar33892256
Ceftolozane,2TBDMS,isomer #5CN1C(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)C2SC15781.1Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #5CN1C(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)C2SC15167.5Standard non polar33892256
Ceftolozane,2TBDMS,isomer #5CN1C(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)C2SC110288.2Standard polar33892256
Ceftolozane,2TBDMS,isomer #6CN1C(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)C2SC15749.7Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #6CN1C(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)C2SC15118.7Standard non polar33892256
Ceftolozane,2TBDMS,isomer #6CN1C(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)C2SC110066.1Standard polar33892256
Ceftolozane,2TBDMS,isomer #7CN1C(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)C2SC15951.0Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #7CN1C(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)C2SC15356.0Standard non polar33892256
Ceftolozane,2TBDMS,isomer #7CN1C(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)C2SC19741.9Standard polar33892256
Ceftolozane,2TBDMS,isomer #8CN1C(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)C2SC15950.5Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #8CN1C(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)C2SC15307.4Standard non polar33892256
Ceftolozane,2TBDMS,isomer #8CN1C(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)C2SC19895.6Standard polar33892256
Ceftolozane,2TBDMS,isomer #9CN1C(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)C2SC15932.9Semi standard non polar33892256
Ceftolozane,2TBDMS,isomer #9CN1C(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)C2SC15360.5Standard non polar33892256
Ceftolozane,2TBDMS,isomer #9CN1C(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)C2SC19868.8Standard polar33892256
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID72389177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCeftolozane/tazobactam
METLIN IDNot Available
PubChem Compound75984602
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]