Mrv0541 04191212182D          

 24 27  0  0  1  0            999 V2000
   16.4957  -10.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7811  -10.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2171  -10.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4992   -9.7017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5532  -10.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0078  -10.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7846  -11.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171  -11.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9282  -10.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171   -9.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0573   -9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5567   -9.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7627   -9.8397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4992  -12.1837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9317  -12.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9282   -9.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171   -8.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288   -9.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -9.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5026  -13.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0596  -11.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248  -11.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4957   -8.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806  -13.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 13 12  1  6  0  0  0
 13 18  1  0  0  0  0
  2 21  1  1  0  0  0
  3 22  1  6  0  0  0
  4 23  1  6  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06697

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1

> <INCHI_KEY>
SXYIRMFQILZOAM-HVNFFKDJSA-N

> <FORMULA>
C16H26O5

> <MOLECULAR_WEIGHT>
298.3746

> <EXACT_MASS>
298.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3497810749989584e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12094157842972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.481392020333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9321047193755323

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
74.66050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06697

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Artemether

> <SYNONYMS>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane; 10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane; Artemetero; Artemether; Artemetherum; Artemisininelactol methyl ether; Dihydroartemisinin methyl ether; Dihydroqinghaosu methyl ether; methyl-dihydroartemisinine; β-artemether; β-dihydroartemisinin methyl ether

> <PRODUCTS>
Coartem

$$$$