Mrv1909 11171900422D          

 44 48  0  0  0  0            999 V2000
    1.1885   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1885   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7609   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -2.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -2.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -2.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6376   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.0168    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>
PWAUCHMQEXVFJR-PMAPCBKXSA-N

> <FORMULA>
C25H24N8O7S2

> <MOLECULAR_WEIGHT>
612.637

> <EXACT_MASS>
612.120936542

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.791492206841475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <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>
0.15159808102323383

> <ALOGPS_LOGS>
-3.96

> <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>
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>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00430

> <SECONDARY_ACCESSION_NUMBERS>
APRD00856

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefpiramide

> <SYNONYMS>
Cefpiramide; Cefpiramido; Cefpiramidum

> <SALTS>
Cefpiramide sodium

$$$$