Mrv0541 05031420162D          

 23 23  0  0  1  0            999 V2000
   -0.8662   -3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9625    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    1.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2100   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.0487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2962   -1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    3.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    0.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    2.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  0  0  0  0
 10  6  1  6  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  1  1  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  2  0  0  0  0
 17 13  2  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
  8 21  1  1  0  0  0
 10 22  1  1  0  0  0
 12 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06904

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(OC(C)=O)[C@@]([H])(C=O)[C@@]1([H])NC(=CS1)C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1

> <INCHI_KEY>
KYVQFVHQVGHNFK-UISBYWKRSA-N

> <FORMULA>
C13H17NO5S

> <MOLECULAR_WEIGHT>
299.343

> <EXACT_MASS>
299.082743349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.839448539020459e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
29.832486723256444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.5961820556666667

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.310249375793617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1349569882344634

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
75.2595

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE

$$$$