Mrv1902 01271922012D          

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M  END
> <DATABASE_ID>
DB14733

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(NC(=O)C(=N/O)\C2=NSC(N)=N2)C(=O)N2C(C(O)=O)=C(CS[C@]12[H])\C=C1/CCN(C1=O)[C@]1([H])CCN(C1)C(=O)OCC1=C(C)OC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1

> <INCHI_KEY>
HFTSMHTWUFCYMJ-YIOMYIDASA-N

> <FORMULA>
C26H26N8O11S2

> <MOLECULAR_WEIGHT>
690.66

> <EXACT_MASS>
690.116246037

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.88355412055162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(N-hydroxyimino)acetamido]-3-{[(3E,3'R)-1'-{[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methoxy]carbonyl}-2-oxo-[1,3'-bipyrrolidin]-3-ylidene]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.9742781256666659

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.855247403051905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192913322215285

> <JCHEM_PKA_STRONGEST_BASIC>
0.4258176743310185

> <JCHEM_POLAR_SURFACE_AREA>
256.47999999999996

> <JCHEM_REFRACTIVITY>
163.59389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftobiprole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14733

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Ceftobiprole medocaril

> <SYNONYMS>
Ceftobiprole medocaril; Ceftobiprole medocaril free acid

> <PRODUCTS>
Zeftera; Zevtera

> <SALTS>
Ceftobiprole medocaril sodium

$$$$