Mrv1909 11171900442D          

 45 48  0  0  1  0            999 V2000
    4.4092   -3.5546    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5088   -0.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0812   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -1.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -2.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -2.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -0.2087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -0.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -0.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3173   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.4462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -1.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -3.0962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0317   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    3.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -2.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4 12  1  1  0  0  0
  4 44  1  6  0  0  0
 14  5  1  0  0  0  0
  5 43  1  6  0  0  0
 22  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 16  7  2  0  0  0  0
 21  7  1  0  0  0  0
 11  8  1  0  0  0  0
 36  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 15 13  1  0  0  0  0
 29 13  2  0  0  0  0
 25 14  1  0  0  0  0
 20 15  2  0  0  0  0
 23 15  1  0  0  0  0
 25 16  1  0  0  0  0
 27 16  1  0  0  0  0
 19 17  1  0  0  0  0
 30 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 28  1  6  0  0  0
 26 20  1  0  0  0  0
 35 20  1  0  0  0  0
 31 21  1  0  0  0  0
 37 21  2  0  0  0  0
 27 22  1  0  0  0  0
 24 23  2  0  0  0  0
 32 24  1  0  0  0  0
 32 26  2  0  0  0  0
 33 28  1  0  0  0  0
 34 28  2  0  0  0  0
 42 32  1  0  0  0  0
 40 33  2  0  0  0  0
 39 34  1  0  0  0  0
 39 38  2  0  0  0  0
 41 38  1  0  0  0  0
 40 38  1  0  0  0  0
  3 45  2  0  0  0  0
M  CHG  2   1   1  31  -1
M  END
> <DATABASE_ID>
DBSALT000624

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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.Na/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);/q;+1/p-1/t17-,18-,23-;/m1./s1

> <INCHI_KEY>
RIWWMGQFMUUYIY-ALLHVENQSA-M

> <FORMULA>
C25H23N8NaO7S2

> <MOLECULAR_WEIGHT>
634.62

> <EXACT_MASS>
634.10288174

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.336247880335954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (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-carboxylate

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.15159808102323383

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.857291758880436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320202720294082

> <JCHEM_PKA_STRONGEST_BASIC>
2.610746272036056

> <JCHEM_POLAR_SURFACE_AREA>
215.58999999999997

> <JCHEM_REFRACTIVITY>
175.65079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000624

> <NAME>
Cefpiramide sodium

> <DRUG_DRUGBANK_ID>
DB00430

> <DRUG_NAME>
Cefpiramide

> <CAS_NUMBER>
74849-93-7

> <UNII>
137KB7GYKB

$$$$