1414
  Mrv0541 02231215282D          

 24 25  0  0  1  0            999 V2000
    5.2224   -1.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635   -0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3252   -1.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 22  3  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01414

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1

> <INCHI_KEY>
RRYMAQUWDLIUPV-BXKDBHETSA-N

> <FORMULA>
C13H13N3O6S

> <MOLECULAR_WEIGHT>
339.324

> <EXACT_MASS>
339.052505853

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0068521724772774

> <JCHEM_AVERAGE_POLARIZABILITY>
31.343054443296126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.780770973333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.15322172309048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.114015773997155

> <JCHEM_PKA_STRONGEST_BASIC>
-6.22689265347667

> <JCHEM_POLAR_SURFACE_AREA>
136.8

> <JCHEM_REFRACTIVITY>
77.50560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01414

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Cefacetrile

> <SYNONYMS>
Cefacetrile; Cefacetrilo; Cefacetrilum; Cephacetrile

> <INTERNATIONAL_BRANDS>
Celospor; Celtol

> <SALTS>
Cefacetrile sodium

$$$$