Mrv1902 01271921532D          

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M  END
> <DATABASE_ID>
DB04918

> <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])CCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1

> <INCHI_KEY>
VOAZJEPQLGBXGO-SDAWRPRTSA-N

> <FORMULA>
C20H22N8O6S2

> <MOLECULAR_WEIGHT>
534.57

> <EXACT_MASS>
534.110372808

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.219795171458316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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]-8-oxo-3-{[(3E,3'R)-2-oxo-[1,3'-bipyrrolidin]-3-ylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-4.712068221637441

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.854560978375312

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.893446090546667

> <JCHEM_PKA_STRONGEST_BASIC>
10.39521692044252

> <JCHEM_POLAR_SURFACE_AREA>
203.44000000000003

> <JCHEM_REFRACTIVITY>
131.03879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftobiprole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04918

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ceftobiprole

> <SYNONYMS>
Ceftobiprol; Ceftobiprole

$$$$