5284627
  -OEChem-10051719113D

 43 45  0     1  0  0  0  0  0999 V2000
    3.4330    1.8092    0.0030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -2.5125   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.5604    1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -1.9764   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.9332   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.1766    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.6140    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    3.0503   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.7223    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.3696   -1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.1380   -0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0283   -0.3362   -0.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4553   -0.7839    0.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1724    0.0423    1.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8495    0.4276    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -3.0506   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.7346   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    0.3742   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -3.8913    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -3.8875   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.7271   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    3.1555   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.1068   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -0.8799   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.7748    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.4081    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.5178    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    1.2880   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.1195   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -4.2918    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -3.2869    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -4.7190    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -4.7018   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -3.2730   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -4.3060   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.7114   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.0987   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    2.3341   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    3.7877    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    3.6057   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    3.1674    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.4948   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    1.4921   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

> <INCHI_KEY>
KJADKKWYZYXHBB-XBWDGYHZSA-N

> <FORMULA>
C12H21NO8S

> <MOLECULAR_WEIGHT>
339.362

> <EXACT_MASS>
339.098787343

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.182883636352884e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.40025853158739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.12695973433333307

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057933607165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7230395695106555

> <JCHEM_POLAR_SURFACE_AREA>
115.54

> <JCHEM_REFRACTIVITY>
72.30200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$