Mrv1652301121721422D          

 39 44  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731   -1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -3.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -4.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -5.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -5.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    0.0558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1819    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    1.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5127    2.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    3.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    2.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4429    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4429    3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    4.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280    4.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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 21  7  1  1  0  0  0
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 27 29  1  0  0  0  0
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 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002081

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.C(CN1CCOCC1)OC1=CC=C(C=C1)[C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO5.CH4O3S/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-5(2,3)4/h1-4,20-21,23-25H,5-19H2;1H3,(H,2,3,4)/t20?,21?,23-,24?,25?,27+,28?;

> <INCHI_KEY>
WQAWGRIICHFPFL-ULBNONRQSA-N

> <FORMULA>
C29H43NO8S

> <MOLECULAR_WEIGHT>
565.72

> <EXACT_MASS>
565.270938523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
52.79107456140989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[(4's,4''s)-dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl]phenoxy}ethyl)morpholine; methanesulfonic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.443319099666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.706019232609399

> <JCHEM_POLAR_SURFACE_AREA>
49.39

> <JCHEM_REFRACTIVITY>
128.51430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-[(4's,4''s)-dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-4''-yl]phenoxy}ethyl)morpholine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002081

> <NAME>
Artefenomel Mesylate

> <DRUG_DRUGBANK_ID>
DB11809

> <DRUG_NAME>
Artefenomel

> <CAS_NUMBER>
1029939-87-4

> <UNII>
PXW0Q9H3IJ

$$$$