Mrv1572004221606312D          

 30 31  0  0  1  0            999 V2000
    1.2713   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5483    4.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.1729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    2.5989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.9639    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  2  0  0  0  0
 16 18  1  6  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 16 25  1  1  0  0  0
 26  6  1  0  0  0  0
 26 15  1  0  0  0  0
 27  4  1  0  0  0  0
 27  9  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 14 30  1  1  0  0  0
M  CHG  2  20  -1  29   1
M  END
> <DATABASE_ID>
DBSALT001211

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(COC(O)=N)=C(N1C(=O)[C@@]2(OC)N=C([O-])CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1

> <INCHI_KEY>
GNWUOVJNSFPWDD-XMZRARIVSA-M

> <FORMULA>
C16H16N3NaO7S2

> <MOLECULAR_WEIGHT>
449.43

> <EXACT_MASS>
449.0327365

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15658600549784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-[(6R,7S)-2-carboxy-3-[(C-hydroxycarbonimidoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(thiophen-2-yl)ethanecarboximidate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.7507120443849059

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.499338939099479

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3815485651612667

> <JCHEM_PKA_STRONGEST_BASIC>
11.004409591205448

> <JCHEM_POLAR_SURFACE_AREA>
155.57

> <JCHEM_REFRACTIVITY>
121.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-[(6R,7S)-2-carboxy-3-[(C-hydroxycarbonimidoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(thiophen-2-yl)ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001211

> <NAME>
Cefoxitin sodium

> <DRUG_DRUGBANK_ID>
DB01331

> <DRUG_NAME>
Cefoxitin

> <CAS_NUMBER>
33564-30-6

> <UNII>
Q68050H03T

$$$$