Mrv1652304282201032D          

 19 22  0  0  1  0            999 V2000
    1.1113   -1.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3663   -1.0403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1387   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9576   -1.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3875   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -2.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1426   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -2.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0314   -1.0403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2863   -1.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5206   -1.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.2228    0.0000 C   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
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  6  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  6  0  0  0
 16 17  1  1  0  0  0
 15 17  1  1  0  0  0
 14 18  1  6  0  0  0
  2 19  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0051837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@@H](O)[C@@H]3O[C@@H]3[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1

> <INCHI_KEY>
XPNBRTWIMIGGMT-MIPSWGQUSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.321

> <EXACT_MASS>
264.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.995026214345458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.0^{3,7}.0^{11,13}]tetradecan-5-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.5646601543333325

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.664745629933513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3828402614670816

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
67.07130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.0^{3,7}.0^{11,13}]tetradecan-5-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0051837

> <GENERIC_NAME>
Amaralin

$$$$