89851852
  -OEChem-07192114273D

 29 30  0     1  0  0  0  0  0999 V2000
    3.4955    0.1051    0.2384 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.6593   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.3584   -1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.0708    0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5877   -0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.2529    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.4973   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    0.8717    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -0.2999   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    2.0945    0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.9802    0.7949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4079    0.2440    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.2859   -0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9077   -1.2432   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -1.8217    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.7766   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.7296    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -2.0473   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -1.5364    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.0394    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.9160    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.6306   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -2.8990    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -2.0356   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -3.0960   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -1.6565   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    2.7290   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810    2.5147    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.2506    0.1389 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 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1

> <INCHI_KEY>
BISPBXFUKNXOQY-RITPCOANSA-N

> <FORMULA>
C8H11N3O6S

> <MOLECULAR_WEIGHT>
277.25

> <EXACT_MASS>
277.03685626

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9886062774065321

> <JCHEM_AVERAGE_POLARIZABILITY>
23.673667442000454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.5689429609999992

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.034751586585937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9385020312309718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.639216380081379

> <JCHEM_POLAR_SURFACE_AREA>
130.24

> <JCHEM_REFRACTIVITY>
57.574000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$