Mrv0541 02231218132D          

 30 33  0  0  1  0            999 V2000
    5.0069    2.5204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017    1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -3.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    2.2655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3904    2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3904    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    2.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3168    1.8530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8017    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
 16  3  1  6  0  0  0
  4 13  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  1  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  6  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05659

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(=O)OCC1=C(C)OC(=O)O1)[C@@]1([H])CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1

> <INCHI_KEY>
JQBKWZPHJOEQAO-DVPVEWDBSA-N

> <FORMULA>
C17H19NO8S

> <MOLECULAR_WEIGHT>
397.4

> <EXACT_MASS>
397.083137279

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3957428694583787e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77115532792809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.23092835999999967

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.223792969524236

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.852048621404341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.81003239464392

> <JCHEM_POLAR_SURFACE_AREA>
111.60000000000001

> <JCHEM_REFRACTIVITY>
95.39029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05659

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Faropenem medoxomil

> <SYNONYMS>
Faropenem daloxate; Faropenem medoxil; Faropenem medoxomil

$$$$