23653540
  -OEChem-02262416593D

 35 37  0     1  0  0  0  0  0999 V2000
    2.2106   -0.5497    1.1083 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.7139    0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -0.0808    2.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    2.9919   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.5521   -1.9213 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.0589   -2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.9716   -0.7191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.2140    0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.7827    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    0.3879   -0.0651 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4833   -0.8188    0.5017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6842    0.7925    0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4676   -0.1024   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5391    2.2538    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.2438   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -0.1538    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -2.3172    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.9929   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -1.2131    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.8172    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    1.1605   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.5661   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.3497   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    2.9439    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.4251    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.9013    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -0.6479    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -2.7412    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -2.5190   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -2.8995   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -2.0796    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -1.2970    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    1.4440   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    2.0677   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986    0.5650   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB18716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)[C@](C)(CN1C=C[N+](C)=N1)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11-/m1/s1

> <INCHI_KEY>
HFZITXBUTWITPT-YWVKMMECSA-N

> <FORMULA>
C11H14N4O5S

> <MOLECULAR_WEIGHT>
314.32

> <EXACT_MASS>
314.068490741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9991218940744688

> <JCHEM_AVERAGE_POLARIZABILITY>
28.341446798083798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2S,3S,5R)-2-carboxylato-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl}-3-methyl-1H-1,2,3-triazol-3-ium

> <JCHEM_LOGP>
-4.600458460211288

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.64161600573984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0893677448930883

> <JCHEM_PKA_STRONGEST_BASIC>
2.825720379010912

> <JCHEM_POLAR_SURFACE_AREA>
116.28

> <JCHEM_REFRACTIVITY>
111.60729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,5R)-2-carboxylato-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl}-1-methyl-1,2,3-triazol-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$