Mrv1652306202100103D          

 45 47  0  0  0  0            999 V2000
   -2.6672   -2.7228    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -2.4876    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -2.9346    2.7720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1544   -3.7236    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -3.9637    3.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -1.6885    3.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -1.5151    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -2.4738    5.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.3685    4.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    0.6381    3.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.7174    4.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.5096    2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -0.6319    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -0.7763    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.4665    0.3485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2414    0.1791   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.9718   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.7304   -2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -0.2996   -3.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.4996   -4.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.0951   -3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -0.8530   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    1.3106    0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3653    1.5509    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    2.5452    1.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -3.2746    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -2.3449    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.9163    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -3.1576    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -4.0066    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -4.6491    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -3.5095    4.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -4.4469    4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -4.7731    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -2.1918    6.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.2494    5.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.3348    3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.9754    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.7827   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.3441   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -1.2513   -5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.9022   -3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.4818   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    2.2745   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.8061   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 24 25  2  0  0  0  0
  9  7  1  0  0  0  0
  6  3  1  0  0  0  0
  3  2  1  6  0  0  0
  7  6  2  0  0  0  0
  2  1  2  3  0  0  0
  6 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
  3  5  1  0  0  0  0
 12 24  1  0  0  0  0
 15 16  1  0  0  0  0
 24 23  1  0  0  0  0
 16 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  2  0  0  0  0
 13 12  2  0  0  0  0
 19 21  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 10  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9 36  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 15 38  1  1  0  0  0
  8 35  1  0  0  0  0
 11 37  1  0  0  0  0
  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(O[H])=C([H])C(O[H])=C2C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-4-20(2,3)18-15(24)9-13(22)17-14(23)10-16(25-19(17)18)11-5-7-12(21)8-6-11/h4-9,16,21-22,24H,1,10H2,2-3H3/t16-/m0/s1

> <INCHI_KEY>
QEGKZPOCQRZIAS-INIZCTEOSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0131215732614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.520744999666666

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.167886927388038

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.643600427371286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962954299892882

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
94.6008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ugonin E

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0030958

> <GENERIC_NAME>
ugonin E

$$$$