Mrv1652306242118093D          

 39 41  0  0  0  0            999 V2000
   -0.8860   -2.4814   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.0051   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -0.4410   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.9895    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    1.3503    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.1855   -0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4475    0.3882   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.0118    1.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3458    1.1216    1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.9789   -0.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9190   -1.6743   -1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.7783    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    3.0256    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    1.1144    0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0898    2.0364    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    1.1288    1.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.2719    0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2459   -0.5545   -0.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2914   -1.0600    0.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4325   -2.7682   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.9325   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -2.9410    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    2.3635    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.2175   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.1274   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    1.4901   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.1458    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.9010    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    1.4334    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -1.6813    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -2.5446   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    1.7572    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    3.0504    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.0952   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.9537    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -1.2718   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.2626   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.6069    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.1627    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17  2  1  6  0  0  0
 10  3  1  0  0  0  0
 19 17  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  1  0  0  0
 11 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C([H])=C2C(=C(C([H])([H])[H])C3(C([H])([H])C3([H])[H])[C@@](O[H])(C2=O)C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1

> <INCHI_KEY>
DDLLIYKVDWPHJI-RDBSUJKOSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.17245451440752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2'S,3'R,6'R)-3',6'-dihydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl-2',3',6',7'-tetrahydrospiro[cyclopropane-1,5'-indene]-7'-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.059551084333333476

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.911999888261189

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73583987567909

> <JCHEM_PKA_STRONGEST_BASIC>
-2.804639199649273

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
71.6101

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
illudin S

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0004898

> <GENERIC_NAME>
Illudin S

$$$$