Mrv1909 02052022462D          

 29 30  0  0  0  0            999 V2000
    4.8043   -0.3794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.5767    2.5624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    2.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    2.8484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8560    2.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    2.8484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5704    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    3.2609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.3734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4283    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    3.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
  8 23  2  0  0  0  0
 11  9  1  1  0  0  0
 10 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  2  0  0  0  0
 13 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  CHG  2   1   1  26  -1
M  END
> <DATABASE_ID>
DBSALT000262

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1

> <INCHI_KEY>
VUFGUVLLDPOSBC-XRZFDKQNSA-M

> <FORMULA>
C16H15N2NaO6S2

> <MOLECULAR_WEIGHT>
418.41

> <EXACT_MASS>
418.02692284

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997482600902138

> <JCHEM_AVERAGE_POLARIZABILITY>
37.977073335262006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.016272906666666753

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.750786396297826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4338627175365484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2389445406629402

> <JCHEM_POLAR_SURFACE_AREA>
115.84

> <JCHEM_REFRACTIVITY>
104.63109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000262

> <NAME>
Cefalotin sodium

> <DRUG_DRUGBANK_ID>
DB00456

> <DRUG_NAME>
Cefalotin

> <CAS_NUMBER>
58-71-9

> <UNII>
C22G6EYP8B

$$$$