11616111
  -OEChem-05201910593D

 28 29  0     1  0  0  0  0  0999 V2000
    5.7606    0.1802    0.7547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.0885    0.5581 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.8624   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.8266   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -0.8577    1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    1.3472    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.4282    0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -0.7833   -0.8028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.2964   -1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0463   -0.0627   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    1.4585   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.5701   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.7340   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -1.6443   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.9688    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -1.4098    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.1048    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.5392   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.9198   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    0.7876   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    2.3385   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.2190    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.3383    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -2.6629   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    1.9874    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.2545    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502   -0.4880   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -1.8052   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)NC[C@H]1COC2=C(O1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1

> <INCHI_KEY>
KXSAIQPPGSSNKX-ZETCQYMHSA-N

> <FORMULA>
C9H11ClN2O4S

> <MOLECULAR_WEIGHT>
278.71

> <EXACT_MASS>
278.0128057

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57997491620391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}aminosulfonamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.21103729266666685

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56029075113497

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.210907602515961

> <JCHEM_PKA_STRONGEST_BASIC>
0.23479009404867723

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
61.25970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 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

$$$$