Mrv1909 08091921452D          

 27 29  0  0  0  0            999 V2000
    2.5475   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0058   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5475    0.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.9922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  6  0  0  0
 11  8  1  0  0  0  0
  8 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 17 20  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13504

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
MQLRYUCJDNBWMV-GHXIOONMSA-N

> <FORMULA>
C14H15N5O5S2

> <MOLECULAR_WEIGHT>
397.42

> <EXACT_MASS>
397.051460951

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.420660549691696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.6523218633763105

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.070017894560818

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7248803958343344

> <JCHEM_PKA_STRONGEST_BASIC>
3.6124068242950664

> <JCHEM_POLAR_SURFACE_AREA>
147.21

> <JCHEM_REFRACTIVITY>
94.18210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefetamet

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefetamet

> <SYNONYMS>
Cefetamet; Céfétamet; Cefetametum

$$$$