Mrv0541 02231215232D          

 29 31  0  0  1  0            999 V2000
    5.6654   -0.5339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466   -2.3118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -1.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367   -0.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798   -0.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2117    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739   -2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
 13  3  1  6  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  6  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01331

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O7S2/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)/t14-,16+/m1/s1

> <INCHI_KEY>
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

> <FORMULA>
C16H17N3O7S2

> <MOLECULAR_WEIGHT>
427.452

> <EXACT_MASS>
427.050791293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998595909620468

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46932898276823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.28835905266666645

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.968089935497765

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3946375366655706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.843469463572101

> <JCHEM_POLAR_SURFACE_AREA>
148.26

> <JCHEM_REFRACTIVITY>
98.76430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01331

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00897

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefoxitin

> <SYNONYMS>
(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefoxitin; Cefoxitina; Cefoxitine; Cefoxitinum; Ceftoxitin; Cephoxitin; CFX; Rephoxitin

> <PRODUCTS>
Cefoxitin; Cefoxitin and Dextrose; Cefoxitin for Injection; Cefoxitin for Injection USP; Mefoxin; Mefoxin Inj 1gm/vial Add-vantag; Mefoxin Inj 2gm/vial Add-vantag; Mefoxin Pws 1gm/vial; Mefoxin Pws 2gm/vial; Mefoxin Pws Inj 10gm/vial

> <INTERNATIONAL_BRANDS>
Cefoctin; Cenomicin; Mefoxitin

> <SALTS>
Cefoxitin sodium

$$$$