Mrv1572004221604572D          

 32 32  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
   -0.4603    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    4.7313    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
    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12  9  1  4  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  6  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 10 18  1  1  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
 29  9  1  0  0  0  0
 10 30  1  6  0  0  0
 11 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  CHG  4  20  -1  23  -1  27   1  28   1
M  END
> <DATABASE_ID>
CHEM018578

> <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=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1

> <INCHI_KEY>
RTYJTGSCYUUYAL-YCAHSCEMSA-L

> <FORMULA>
C17H16N2Na2O6S

> <MOLECULAR_WEIGHT>
422.36

> <EXACT_MASS>
422.05244598

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79981418197208

> <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-phenylacetate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.634960957333334

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.554114418491231

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9510464493315625

> <JCHEM_PKA_STRONGEST_BASIC>
0.12022348474448152

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
112.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-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-phenylacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbenicillin disodium

> <CAS>
4800-94-6

$$$$