Mrv1652301121721442D          

 29 29  0  0  1  0            999 V2000
   -0.0883   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    0.9826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5867    1.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802    0.6710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3941    2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    3.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    2.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.4390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    2.2956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7827    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.1732    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    2.2956    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.5505   -0.5714    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
  3 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  CHG  4  21  -1  26  -1  28   1  29   1
M  END
> <DATABASE_ID>
DBSALT002179

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CO[C@]1(NC(=O)C(C([O-])=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1

> <INCHI_KEY>
MRGCZDWBFFUEES-CWBCWDDISA-L

> <FORMULA>
C16H16N2Na2O7S2

> <MOLECULAR_WEIGHT>
458.41

> <EXACT_MASS>
458.01943177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.194270038175304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium (2S,5R,6S)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.2014304629999997

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.115695168574126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1049442570630355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314537920367171

> <JCHEM_POLAR_SURFACE_AREA>
138.9

> <JCHEM_REFRACTIVITY>
115.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2S,5R,6S)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002179

> <NAME>
Temocillin Sodium

> <DRUG_DRUGBANK_ID>
DB12343

> <DRUG_NAME>
Temocillin

> <CAS_NUMBER>
61545-06-0

> <UNII>
96IIP39ODH

$$$$