274
  Mrv0541 02231214342D          

 31 33  0  0  1  0            999 V2000
    5.8137   -0.4708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321   -1.4958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -0.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -0.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792   -2.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600   -0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3600    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681   -2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -0.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  2  0  0  0  0
 15 30  3  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 26  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00274

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

> <INCHI_KEY>
SNBUBQHDYVFSQF-HIFRSBDPSA-N

> <FORMULA>
C15H17N7O5S3

> <MOLECULAR_WEIGHT>
471.534

> <EXACT_MASS>
471.045328759

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001816087796922

> <JCHEM_AVERAGE_POLARIZABILITY>
44.50287055431245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-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>
-0.38

> <JCHEM_LOGP>
-0.6482911503333334

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.475327397418765

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.184739518980369

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6650427751056638

> <JCHEM_POLAR_SURFACE_AREA>
163.33

> <JCHEM_REFRACTIVITY>
124.57069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00274

> <SECONDARY_ACCESSION_NUMBERS>
APRD00852

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cefmetazole

> <SYNONYMS>
(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefmetazole; Cefmetazolo; Cefmetazolum

> <INTERNATIONAL_BRANDS>
Zefazone

> <SALTS>
Cefmetazole sodium

$$$$