Mrv1718006211812532D          

 15 16  0  0  0  0            999 V2000
   -0.3686    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3427   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    1.2466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7769    1.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 14  1  0  0  0  0
  6  9  1  0  0  0  0
  2 13  1  6  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14107

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1

> <INCHI_KEY>
NVIAYEIXYQCDAN-CLZZGJSISA-N

> <FORMULA>
C8H10N2O3S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.041213364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.466206376447666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-2.9752435954197325

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.627707518541296

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4185684851415736

> <JCHEM_PKA_STRONGEST_BASIC>
7.3857668753494545

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
51.8122

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Aminodesacetoxycephalosporanic acid

> <SYNONYMS>
3-methyl-7-amino-Δ3-cephem-4-carboxylic acid; 3-methyl-7-aminoceph-3-em-4-carboxylic acid; 7-ADCA; 7-amino-3-methyl-3-cephem-4-carboxylic acid; 7beta-aminodeacetoxycephalosporanic acid; 7β-aminodeacetoxycephalosporanic acid

> <PRODUCTS>
Thera Derm

$$$$