Mrv1572004221604492D          

 31 31  0  0  1  0            999 V2000
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    4.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    5.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8977    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.3511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    2.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    4.0907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    5.8508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    3.5646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.0645    4.6741    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3040    3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  7  1  4  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  6  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  1  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 28  7  1  0  0  0  0
  8 29  1  6  0  0  0
  9 30  1  1  0  0  0
 12 31  1  6  0  0  0
M  CHG  4  18  -1  21  -1  26   1  27   1
M  END
> <DATABASE_ID>
CHEM018397

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[H]C(C([O-])=O)(C([O-])=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CSC=C1

> <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-UBXQQCHXSA-L

> <FORMULA>
C15H14N2Na2O6S2

> <MOLECULAR_WEIGHT>
428.38

> <EXACT_MASS>
428.00886709

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6413652970538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 2-{[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carboximidato}-2-(thiophen-3-yl)acetate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.4154029103333337

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.491126687164709

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.859073177835031

> <JCHEM_PKA_STRONGEST_BASIC>
-0.045734687711197486

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
109.83439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-{[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carboximidato}-2-(thiophen-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ticarcillin disodium

> <CAS>
4697-14-7

$$$$