Mrv1909 02212319072D          

 22 25  0  0  1  0            999 V2000
   -1.2121   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3228   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0372   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3228    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6085    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6085   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1592   -0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  1  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 12  1  0  0  0  0
  8 13  1  0  0  0  0
  4 13  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  6  0  0  0
  5 18  1  1  0  0  0
  1 19  1  0  0  0  0
  4 20  1  1  0  0  0
  8 21  1  1  0  0  0
 12 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00827

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12OC3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@@H](C)C(O)O1)[C@@]24O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14?,15-/m1/s1

> <INCHI_KEY>
JQGOBHOUYKYFPD-YONALABKSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.670071359814665e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.427354495801044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.0^{4,13}.0^{8,13}]pentadecan-10-ol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.654095920333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.115195908575728

> <JCHEM_PKA_STRONGEST_BASIC>
-4.019106698692424

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
68.828

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00827

> <NAME>
Deoxydihydro-artemisinin

> <UNII>
MF8A49NO18

$$$$