Mrv0541 06151310242D          

 20 23  0  0  1  0            999 V2000
    4.4084   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0337   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    0.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7641    0.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7182    1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    2.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    1.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8776    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    0.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3022    1.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5353    1.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    2.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00793

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14?,15-/m1/s1

> <INCHI_KEY>
BJDCWCLMFKKGEE-KXTPALSWSA-N

> <FORMULA>
C15H24O5

> <MOLECULAR_WEIGHT>
284.3481

> <EXACT_MASS>
284.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.674077030495345e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.075617545123343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.838265516666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.114969558644466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.06071231504891

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
69.9093

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00793

> <NAME>
Alpha-dihydroartemisinin

$$$$