Mrv1572004011623392D          

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
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  8 12  2  0  0  0  0
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  1 16  1  6  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
M  CHG  2  23  -1  41   1
M  END
> <DATABASE_ID>
DBSALT001808

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.[H][C@]12SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\C1=NSC(NP(O)(O)=O)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N8O8PS4.C2H4O2/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4)/b26-13-;/t14-,19-;/m1./s1

> <INCHI_KEY>
UGHHNQFYEVOFIV-VRDMTWHKSA-N

> <FORMULA>
C24H25N8O10PS4

> <MOLECULAR_WEIGHT>
744.72

> <EXACT_MASS>
744.031410731

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.89905812073626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[(6R,7R)-2-carboxylato-7-[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium; acetic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-3.7164005042955233

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8535693876028914

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8008863314816121

> <JCHEM_PKA_STRONGEST_BASIC>
0.389556139760198

> <JCHEM_POLAR_SURFACE_AREA>
223.23999999999995

> <JCHEM_REFRACTIVITY>
171.62909999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[(6R,7R)-2-carboxylato-7-[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium; acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001808

> <NAME>
Ceftaroline fosamil acetate

> <DRUG_DRUGBANK_ID>
DB06590

> <DRUG_NAME>
Ceftaroline fosamil

> <CAS_NUMBER>
400827-46-5

> <UNII>
EZ9W6O5S09

$$$$