Mrv0541 04191212122D          

 44 48  0  0  1  0            999 V2000
    8.0182   -7.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -7.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -7.1439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0182   -7.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5906   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3443   -8.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768   -9.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838   -9.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963   -8.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788   -6.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -6.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -6.7313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -7.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -7.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -6.7313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1920   -6.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -9.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761   -7.9689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -8.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -7.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -7.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -9.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -9.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -3.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277   -6.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -6.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -8.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3 43  1  6  0  0  0
 13  4  1  0  0  0  0
  4 42  1  6  0  0  0
 21  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
 15  6  2  0  0  0  0
 20  6  1  0  0  0  0
 10  7  1  0  0  0  0
 35  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 14 12  1  0  0  0  0
 28 12  2  0  0  0  0
 24 13  1  0  0  0  0
 19 14  2  0  0  0  0
 22 14  1  0  0  0  0
 24 15  1  0  0  0  0
 26 15  1  0  0  0  0
 18 16  1  0  0  0  0
 29 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  6  0  0  0
 25 19  1  0  0  0  0
 34 19  1  0  0  0  0
 30 20  2  0  0  0  0
 36 20  1  0  0  0  0
 26 21  1  0  0  0  0
 23 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 41 31  1  0  0  0  0
 39 32  2  0  0  0  0
 38 33  1  0  0  0  0
 38 37  2  0  0  0  0
 40 37  1  0  0  0  0
 39 37  1  0  0  0  0
  2 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00430

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1

> <INCHI_KEY>
InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.79149214481376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
612.120936542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H24N8O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-[(4-hydroxy-6-methylpyridin-3-yl)formamido]-2-(4-hydroxyphenyl)acetamido]-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-carboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.21811003762267245

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
612.637

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.259875582999793

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473558708488723

> <JCHEM_PKA_STRONGEST_BASIC>
2.6552007141302942

> <JCHEM_POLAR_SURFACE_AREA>
212.75999999999996

> <JCHEM_REFRACTIVITY>
164.81369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefpiramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00430

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefpiramide

> <SYNONYMS>
Cefpiramide; Cefpiramido; Cefpiramidum

> <SALTS>
Cefpiramide Sodium

$$$$