Mrv1652306202121103D          

 35 37  0  0  0  0            999 V2000
   -1.7052    1.9445   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.6269    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    3.9921    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    4.6920   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    4.6447    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    3.9303    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    4.6226    4.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    2.5737    2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.9295    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    0.6023    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.1253    2.4255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4294   -1.3423    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -2.1845    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -3.5365    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -4.0690    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -3.2525    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.9028    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -1.0995    3.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    0.3195    3.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6360    1.7848    4.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    2.3252    5.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    1.9811   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    2.4167   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.8986   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    5.6157   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    5.6995    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    3.9953    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.6983    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -1.7918    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -4.1729    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -5.1216    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -3.6843    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -1.6270    3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -0.0248    4.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.2059    3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  9  8  2  0  0  0  0
 20 21  2  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  2  0  0  0  0
 12 17  2  0  0  0  0
  2  9  1  0  0  0  0
 17 16  1  0  0  0  0
  9 10  1  0  0  0  0
 16 15  2  0  0  0  0
  8 20  1  0  0  0  0
 15 14  1  0  0  0  0
 20 19  1  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
 19 11  1  0  0  0  0
 17 18  1  0  0  0  0
  5 26  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 11 28  1  1  0  0  0
  7 27  1  0  0  0  0
  4 25  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 16 32  1  0  0  0  0
 15 31  1  0  0  0  0
 14 30  1  0  0  0  0
 13 29  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])([H])[C@]([H])(O2)C1=C(O[H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-4-2-3-5-10(9)17/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

> <INCHI_KEY>
SEHDRAXGPBPQKE-AWEZNQCLSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.30513781708406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.348529439666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.082320575362688

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.19234475480829

> <JCHEM_PKA_STRONGEST_BASIC>
-4.946964242204087

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
76.331

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0035842

> <GENERIC_NAME>
pisonivanone

$$$$