33498
  -OEChem-06211812533D

 24 25  0     1  0  0  0  0  0999 V2000
    1.2646    2.2342   -0.3487 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.4064   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.5578    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -1.6926   -1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   -0.2155    0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.0513   -0.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.7989    0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5018   -0.2159    0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3446   -1.2272    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    0.0107    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    1.2674   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    2.5213    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.5999   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.1683   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    1.0152    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.4700    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    3.2467   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    2.9845    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    0.3552   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.7484   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.7173   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    2.1211   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.2507    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -2.3440    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVIAYEIXYQCDAN-CLZZGJSISA-N/SDF?record_type=3d

> <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

$$$$