Mrv1572004011623432D          

 49 51  0  0  0  0            999 V2000
   -0.7633   -0.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7633   -1.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.0493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.3632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5884   -1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -1.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.6009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    0.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.3220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5492   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -1.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.8388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8046   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -1.8073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6947   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    2.0794    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0994    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947   -0.6521    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 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>
DBSALT001809

> <DATABASE_NAME>
drugbank

> <SMILES>
O.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.H2O/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);1H2/b26-13-;;/t14-,19-;;/m1../s1

> <INCHI_KEY>
KRWPPVCZNGQQHZ-IINIBMQSSA-N

> <FORMULA>
C24H27N8O11PS4

> <MOLECULAR_WEIGHT>
762.74

> <EXACT_MASS>
762.041975415

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <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 hydrate

> <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 hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001809

> <NAME>
Ceftaroline fosamil acetate monohydrate

> <DRUG_DRUGBANK_ID>
DB06590

> <DRUG_NAME>
Ceftaroline fosamil

> <CAS_NUMBER>
400827-55-6

> <UNII>
P9VXV1408Y

$$$$