Mrv1909 01172002362D          

 29 32  0  0  0  0            999 V2000
    0.3638    0.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3638    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.2390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    0.8269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    1.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -1.6407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    1.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.0025    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9484   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.3108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  6  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 18 29  2  0  0  0  0
M  CHG  2  17  -1  20   1
M  END
> <DATABASE_ID>
DB09008

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

> <INCHI_KEY>
CZTQZXZIADLWOZ-CRAIPNDOSA-N

> <FORMULA>
C19H17N3O4S2

> <MOLECULAR_WEIGHT>
415.486

> <EXACT_MASS>
415.066047427

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027190106743945064

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4871630342285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-2-carboxylato-7-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.2744662788050785

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.530146187677464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0590808852597124

> <JCHEM_PKA_STRONGEST_BASIC>
-0.017076763719868864

> <JCHEM_POLAR_SURFACE_AREA>
96.91

> <JCHEM_REFRACTIVITY>
117.79649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09008

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Cefaloridine

> <SYNONYMS>
(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)- 7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1- azabicyclo[4.2.0]oct-2-ene-2-carboxylate; Cefaloridin; Cefaloridina; Cefaloridine; Céfaloridine; Cefaloridinum; Cephalomycine; Cephaloridine

> <INTERNATIONAL_BRANDS>
Cephalin; Ceporan; Kefloridin; Loridine

$$$$