Mrv0541 04191212172D          

 24 26  0  0  1  0            999 V2000
   -0.8250    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2696    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
 10  4  2  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  6  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
  3 14  1  6  0  0  0
  1 15  1  1  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 16 24  1  4  0  0  0
M  END
> <DATABASE_ID>
DB01163

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1

> <INCHI_KEY>
BWWVAEOLVKTZFQ-NTZNESFSSA-N

> <FORMULA>
C15H23N3O3S

> <MOLECULAR_WEIGHT>
325.426

> <EXACT_MASS>
325.146012307

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10788786936299496

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15878501166859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.5483665752800043

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.778436422807125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302457911641027

> <JCHEM_PKA_STRONGEST_BASIC>
7.915651222614097

> <JCHEM_POLAR_SURFACE_AREA>
73.21

> <JCHEM_REFRACTIVITY>
84.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01163

> <SECONDARY_ACCESSION_NUMBERS>
APRD00789

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Amdinocillin

> <SYNONYMS>
Amdinocillin; Mecilinamo; Mecillinam; Mecillinamum; Penicillin HX

> <INTERNATIONAL_BRANDS>
Coactin; Selexid

$$$$