1PN
  Mrv0541 02241213042D          

 23 24  0  0  0  0            999 V2000
   -0.1397    0.9791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6133   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0002   -0.3485    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4679   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.2443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  0  0  0
  7 15  1  6  0  0  0
  7 22  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06904

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(OC(C)=O)[C@@]1([H])C(=O)[N@]2C(=CS[C@@]12[H])C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10+,12+/m1/s1

> <INCHI_KEY>
InChIKey=NEPDBQXSCUYOPA-VHRDEZTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.381127569067207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
299.082743349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7361668236666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
299.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.100462551504293

> <JCHEM_PKA_STRONGEST_BASIC>
-6.767272265153251

> <JCHEM_POLAR_SURFACE_AREA>
72.91

> <JCHEM_REFRACTIVITY>
73.21700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06904

> <DRUG_GROUPS>
experimental

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

$$$$