KCP
  Mrv0541 02231216042D          

 25 26  0  0  0  0            999 V2000
   -1.6668    0.4742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    2.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    3.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    0.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4293   -0.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8418   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -2.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -0.4400    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  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 25  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02247

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

> <INCHI_KEY>
JRYZEMHNDUZNMI-RYUDHWBXSA-N

> <FORMULA>
C14H16N2O5S2

> <MOLECULAR_WEIGHT>
356.417

> <EXACT_MASS>
356.050063012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0440496110026551

> <JCHEM_AVERAGE_POLARIZABILITY>
33.679757739555185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.022630663666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.21357809567179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045533200853695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27558421726594895

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
85.94560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02247

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01964; EXPT00890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydrolyzed Cephalothin

$$$$