Mrv1718012141812232D          

 35 37  0  0  0  0            999 V2000
    1.4568    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -0.2308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    0.9983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.6577    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4611    2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    1.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7875    0.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7921    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -0.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    2.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    1.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    1.0739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -1.2527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4375    0.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    2.6816    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  4  7  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 13 21  2  0  0  0  0
 10  4  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1  5  1  0  0  0  0
 22 24  2  0  0  0  0
  1  2  1  0  0  0  0
 23 25  1  6  0  0  0
 11 12  1  0  0  0  0
 23 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 13 10  1  0  0  0  0
 27 28  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
 12 14  1  6  0  0  0
 29 30  1  0  0  0  0
  1  4  2  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
  6 15  1  0  0  0  0
 25 32  1  0  0  0  0
 15 16  2  0  0  0  0
 32 33  2  0  0  0  0
  2  3  1  0  0  0  0
 11 34  1  1  0  0  0
 11  3  1  0  0  0  0
M  CHG  2   8  -1  35   1
M  END
> <DATABASE_ID>
DBSALT002822

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](OC=O)C1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1

> <INCHI_KEY>
ICZOIXFFVKYXOM-YCLOEFEOSA-M

> <FORMULA>
C19H17N6NaO6S2

> <MOLECULAR_WEIGHT>
512.49

> <EXACT_MASS>
512.05486892

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81907860616825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-7-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.41951231800000033

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.225910572447274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1018332148092593

> <JCHEM_PKA_STRONGEST_BASIC>
-1.666256687376535

> <JCHEM_POLAR_SURFACE_AREA>
159.43999999999997

> <JCHEM_REFRACTIVITY>
142.14360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefamandole nafate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002822

> <NAME>
Cefamandole nafate sodium

> <DRUG_DRUGBANK_ID>
DB14725

> <DRUG_NAME>
Cefamandole nafate

> <CAS_NUMBER>
42540-40-9

> <UNII>
8HDO7941DO

$$$$