Mrv1652312081619462D          

 27 27  0  0  1  0            999 V2000
   -0.3763   -0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.9119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8207    1.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0194    0.5664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    2.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6071    2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    2.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    3.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    3.8371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6187    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    5.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    5.9317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    3.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    2.5996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    0.1336    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.7746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8429   -0.6015    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
 13 11  1  1  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
  3 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  CHG  4  21  -1  24  -1  26   1  27   1
M  END
> <DATABASE_ID>
DBSALT001159

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C([O-])=O)C3=CSC=C3)C(=O)N2[C@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1

> <INCHI_KEY>
ZBBCUBMBMZNEME-QBGWIPKPSA-L

> <FORMULA>
C15H14N2Na2O6S2

> <MOLECULAR_WEIGHT>
428.38

> <EXACT_MASS>
428.00886709

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3146774454532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.5957987833333339

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.12255121340744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0920584971940674

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328507877344633

> <JCHEM_POLAR_SURFACE_AREA>
129.67000000000002

> <JCHEM_REFRACTIVITY>
109.5995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001159

> <NAME>
Ticarcillin disodium

> <DRUG_DRUGBANK_ID>
DB01607

> <DRUG_NAME>
Ticarcillin

> <CAS_NUMBER>
29457-07-6

> <UNII>
G8TVV6DSYG

$$$$