121301826
  -OEChem-10051722453D

 43 45  0     1  0  0  0  0  0999 V2000
    4.7770    0.8916    0.2606 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.1390   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.7809   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -2.5122    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.1895    0.2293 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8147   -0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.3397    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    0.0556   -0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.1075   -0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.4778   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    2.1788    0.4607 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.6334    1.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3774   -1.2047   -0.8330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4681    0.0572    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -2.1197    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.3340   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -0.5168   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.4434   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.4840   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    0.0762    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387    0.1881   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    1.7050   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    1.5932    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.5161    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.1128   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.4463    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.1003    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.5933    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -2.6457    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -2.3649   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.3265   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.5736    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -0.0805   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -0.1664   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -0.3581    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -0.1929    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    0.3536   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    2.1889   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.9258    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    2.0090    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    2.0506   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    3.2047    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188    1.9707    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 37  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 38  1  0  0  0  0
 22 41  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  CHG  2   5  -1  11   1
M  END
> <DATABASE_ID>
DB12377

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NC2CCNCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1

> <INCHI_KEY>
SMOBCLHAZXOKDQ-ZJUUUORDSA-N

> <FORMULA>
C12H20N4O6S

> <MOLECULAR_WEIGHT>
348.37

> <EXACT_MASS>
348.110355554

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83330081361966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R)-7-oxo-2-[(piperidin-4-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.1131843766805347

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727479340267681

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.972677088678613

> <JCHEM_PKA_STRONGEST_BASIC>
10.029755474395188

> <JCHEM_POLAR_SURFACE_AREA>
128.28

> <JCHEM_REFRACTIVITY>
77.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R)-7-oxo-2-[(piperidin-4-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$