Mrv1652306192122143D          

 39 41  0  0  0  0            999 V2000
   -0.6935    4.4105    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    2.9976    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    2.5253   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    3.2983   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    2.6816   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    3.5115   -3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    3.7793   -3.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.2872   -2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    0.5759   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.1325   -4.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.8929   -3.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -1.5076   -2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -2.9775   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -3.5160   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -4.8951   -2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -5.7525   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -5.2351   -2.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -3.8513   -2.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -3.2658   -2.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -4.1205   -3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.8511   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.5206   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.1346   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    4.8489    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    4.6202    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    4.8670    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    4.3826   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    4.3170   -4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    2.8610   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    4.4209   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -1.4186   -4.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.8570   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -5.2974   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -6.8285   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -5.9426   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -4.7154   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -3.4887   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -4.7591   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.5240    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 13 18  2  0  0  0  0
  8 22  2  0  0  0  0
 18 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 16  2  0  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
  9 11  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 23  3  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 12 21  1  0  0  0  0
  5  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 31  1  0  0  0  0
 23 39  1  0  0  0  0
  4 27  1  0  0  0  0
 17 35  1  0  0  0  0
 16 34  1  0  0  0  0
 15 33  1  0  0  0  0
 14 32  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(OC([H])([H])[H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C([H])=C2OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O5/c1-20-11-8-16(22-3)18-13(19)10-15(23-17(18)9-11)12-6-4-5-7-14(12)21-2/h4-10H,1-3H3

> <INCHI_KEY>
IAVDTHSFRQVKKU-UHFFFAOYSA-N

> <FORMULA>
C18H16O5

> <MOLECULAR_WEIGHT>
312.321

> <EXACT_MASS>
312.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18559771338953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.494371301666667

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.865872641055773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.354118899928742

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
86.36080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dimethoxy-2-(2-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0028320

> <GENERIC_NAME>
5,7,2'-trimethoxyflavone

$$$$