CED
  Mrv0541 02231217272D          

 24 25  0  0  0  0            999 V2000
   -1.7186    0.3290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    2.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    1.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4811   -0.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8936   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.5680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  1  0  0  0
 11 24  1  1  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04133

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(C)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1

> <INCHI_KEY>
SFVACKBZMIZHCK-ZWNOBZJWSA-N

> <FORMULA>
C14H16N2O4S2

> <MOLECULAR_WEIGHT>
340.418

> <EXACT_MASS>
340.05514839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.44374441078197946

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41647606647293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-methyl-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8640144113333337

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.24421100912274

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.196794926543092

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8223744520221117

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
85.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04133

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Degraded Cephaloridine

$$$$