Mrv1909 01202021302D          

 29 29  0  0  0  0            999 V2000
   -3.8356    0.6219    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8062    0.6095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8062   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.6095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6358   -0.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9032    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.8687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -0.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    1.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    0.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -1.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -1.7031    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.6219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -1.7031    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  2  1  0  0  0  0
  4 12  1  6  0  0  0
  4  5  1  0  0  0  0
  6 17  1  6  0  0  0
  2 13  1  1  0  0  0
 17 18  2  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
 20 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  2  0  0  0  0
 14 16  2  0  0  0  0
 24 25  1  0  0  0  0
  8  4  1  0  0  0  0
 25 26  2  0  0  0  0
  7  9  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  CHG  4   1   1  19  -1  21  -1  29   1
M  END
> <DATABASE_ID>
DBSALT001334

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)C1=CC=CC=C1)C([O-])=O

> <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>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9991563478730319

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15060700178708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8153568303333337

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8616090222523103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.106808575312665

> <JCHEM_PKA_STRONGEST_BASIC>
-6.32383417433641

> <JCHEM_POLAR_SURFACE_AREA>
129.67000000000002

> <JCHEM_REFRACTIVITY>
112.49370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001334

> <NAME>
Carbenicillin disodium

> <DRUG_DRUGBANK_ID>
DB00578

> <DRUG_NAME>
Carbenicillin

> <CAS_NUMBER>
4800-94-6

> <UNII>
9TS4B3H261

$$$$