11531457
  -OEChem-12152013053D

 58 62  0     1  0  0  0  0  0999 V2000
   -5.1936   -0.3741   -0.1379 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.6477    1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.3358   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.7758   -1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -1.9126    1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -1.7844   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554    0.0949    0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    0.9460   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    0.1448    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3196    1.5747    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3561    0.1059    0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8563    1.2022   -0.7899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2305    1.5926    0.8930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0056   -0.4117   -0.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8431    2.6275   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.5833   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.2837   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.9863   -0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6534   -2.4767    0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1744   -2.4936    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    1.2391   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.9887    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -3.9011   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.1551    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    0.4049   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    0.2350    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.5161   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    1.8328    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075    0.3124    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.9944   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.9521    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.1459   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    3.6336    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.4901   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    3.3417   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    2.8582    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -1.3550    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.3754   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.5998   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -3.3812   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -2.5675    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    3.6607    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    2.9451    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    3.4375    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    2.0728   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3613    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.3236   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -4.3992   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -4.4991    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -3.8913   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.5257    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.8956    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -0.6429   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    0.9718   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.3681    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.2687    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    1.5606   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.1006   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H]([C@@H]2C)N1CCS(=O)(=O)CC1)O4

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1

> <INCHI_KEY>
FDMUNKXWYMSZIR-NQWKWHCYSA-N

> <FORMULA>
C19H31NO6S

> <MOLECULAR_WEIGHT>
401.52

> <EXACT_MASS>
401.187208896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1510757557825906e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25487360889682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.207368856333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0611091271025184

> <JCHEM_POLAR_SURFACE_AREA>
74.3

> <JCHEM_REFRACTIVITY>
97.2379

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$