Mrv1652306192123233D          

 40 43  0  0  0  0            999 V2000
    1.3460   -2.9636   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -2.7677    0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1114   -4.0890    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -1.5881    1.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6088   -1.7745    2.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1760   -1.9968    3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -2.7395    4.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.2747    4.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -0.6218    3.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0766    0.8353    4.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0913    1.5570    3.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6454    1.4013    3.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    1.6572    4.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    0.9298    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.9333    1.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3675   -0.2251    0.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9364    0.0092    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    0.8191    2.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1488    1.4822    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.6270    2.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5141   -2.0732   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -3.2063   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -3.7868   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -2.5411   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -4.4461    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -4.8696    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -3.9786    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.6078    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -2.6796    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -1.1563    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.9654    5.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.2205    4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.6283    3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    1.8879    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -0.2216   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.0983    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.5237    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.9554    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    1.4848    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -0.8692    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  4  1  0  0  0  0
 12 13  2  0  0  0  0
  4  5  1  0  0  0  0
 15 34  1  6  0  0  0
 20  9  1  0  0  0  0
 11 33  1  6  0  0  0
  9 10  1  0  0  0  0
 18 19  1  6  0  0  0
 10 11  1  0  0  0  0
 20 40  1  6  0  0  0
 11 18  1  0  0  0  0
  4  2  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
  5 20  1  0  0  0  0
  9  8  1  0  0  0  0
 18 20  1  0  0  0  0
  5  6  1  0  0  0  0
  8  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 16 35  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
  2 24  1  6  0  0  0
 17 36  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])OC(=O)[C@@]3([H])C([H])([H])[C@@]4([H])OC(=O)[C@]([H])([C@@]4([H])[C@@]23C([H])([H])[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1

> <INCHI_KEY>
ARTRGGOHXKOVOA-MPGIMBTLSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.131073744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.792921146740625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-(propan-2-yl)-2,8-dioxatetracyclo[8.2.1.0^{4,12}.0^{7,11}]tridecane-3,9-dione

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7788524576666673

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874426073302867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2911260355373253

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
67.56320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-5-isopropyl-11-methyl-2,8-dioxatetracyclo[8.2.1.0^{4,12}.0^{7,11}]tridecane-3,9-dione

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0029871

> <GENERIC_NAME>
flakinin A

$$$$