Mrv0541 08221314102D          

 33 34  0  0  1  0            999 V2000
    4.4296    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8573    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    0.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8573    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -4.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    1.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -1.1690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    2.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    2.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    0.0123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -3.4553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 12  2  0  0  0  0
 20  9  2  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  2  0  0  0  0
 12 23  1  4  0  0  0
 24 13  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  2  1  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28  6  1  0  0  0  0
 29  4  1  0  0  0  0
 29 14  1  0  0  0  0
 30  5  1  0  0  0  0
 30 16  1  0  0  0  0
 10 32  1  6  0  0  0
 14 33  1  1  0  0  0
M  CHG  2  23  -1  31   1
M  END
> <DATABASE_ID>
DBSALT000547

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@]2([H])N=C([O-])C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;

> <INCHI_KEY>
AZZMGZXNTDTSME-REMKHYEUSA-M

> <FORMULA>
C16H16N5NaO7S2

> <MOLECULAR_WEIGHT>
477.447

> <EXACT_MASS>
477.038883946

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15327413422287228

> <JCHEM_AVERAGE_POLARIZABILITY>
42.960786945641814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2Z)-N-[(6R,7S)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethanimidate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-1.7862506695826037

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.418056724752652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7412511961335313

> <JCHEM_PKA_STRONGEST_BASIC>
9.840899176620454

> <JCHEM_POLAR_SURFACE_AREA>
176.79999999999995

> <JCHEM_REFRACTIVITY>
128.9693

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000547

> <NAME>
Cefotaxime sodium

> <DRUG_DRUGBANK_ID>
DB00493

> <DRUG_NAME>
Cefotaxime

> <CAS_NUMBER>
64485-93-4

> <UNII>
258J72S7TZ

$$$$