73386748
  -OEChem-05201911193D

 37 38  0     1  0  0  0  0  0999 V2000
   -4.4666    0.8649   -0.3401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.2270    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.4839    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.1741   -0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.3090    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    0.4497    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.6242   -1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013    2.1779    0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.1419    0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.1363    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -0.2827    0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    2.3486   -0.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.3798   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0900    0.3699   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.8908   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -1.1622    0.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2491   -2.2739    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    0.3541    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -1.2744    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.0223    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165    1.0004   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.1374   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.0100   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    1.4480   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -2.1908   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -2.4762   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -1.2473    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.4791    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -3.2259    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.4955    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.6322   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    1.4457    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548    1.0057    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    0.5429   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    0.3730    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166    2.3074   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    2.7618    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 33  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 21  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
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 16 19  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
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1

> <INCHI_KEY>
RSBPYSTVZQAADE-RQJHMYQMSA-N

> <FORMULA>
C9H16N4O7S

> <MOLECULAR_WEIGHT>
324.31

> <EXACT_MASS>
324.073970045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.125915461779257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.1942318116567305

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.1389666596779

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.101129863479764

> <JCHEM_PKA_STRONGEST_BASIC>
9.264565819178088

> <JCHEM_POLAR_SURFACE_AREA>
151.5

> <JCHEM_REFRACTIVITY>
66.6801

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$