Mrv1652310201622492D          

 34 40  0  0  0  0            999 V2000
   -1.6818   -5.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -6.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -7.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -6.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -8.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -9.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -9.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360  -10.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088  -10.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453  -10.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -9.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -8.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -4.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4093   -4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -3.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0784   -2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 16  2  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 31  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 30 32  1  0  0  0  0
 24 25  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11809

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO5/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/h1-4,20-21,23-25H,5-19H2/t20?,21?,23-,24?,25?,27+,28?

> <INCHI_KEY>
XLCNVWUKICLURR-BGJLAERMSA-N

> <FORMULA>
C28H39NO5

> <MOLECULAR_WEIGHT>
469.622

> <EXACT_MASS>
469.28282336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75857629622042

> <JCHEM_BIOAVAILABILITY>
1

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11809

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Artefenomel

> <SYNONYMS>
Artefenomel

> <SALTS>
Artefenomel Mesylate

$$$$