Mrv1652308231920062D
24 26 0 0 0 0 999 V2000
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
10 7 2 0 0 0 0
10 8 1 0 0 0 0
11 5 1 0 0 0 0
12 9 1 0 0 0 0
13 6 2 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 7 1 0 0 0 0
16 8 2 0 0 0 0
17 11 2 0 0 0 0
17 12 1 0 0 0 0
17 13 1 0 0 0 0
18 15 2 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
20 12 2 0 0 0 0
21 1 1 0 0 0 0
21 15 1 0 0 0 0
22 2 1 0 0 0 0
22 16 1 0 0 0 0
23 3 1 0 0 0 0
23 18 1 0 0 0 0
24 13 1 0 0 0 0
24 14 1 0 0 0 0
M END
> <DATABASE_ID>
NP0220092
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=CC=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-21-15-7-10(8-16(22-2)18(15)23-3)14-9-12(20)17-11(19)5-4-6-13(17)24-14/h4-9,19H,1-3H3
> <INCHI_KEY>
OAFFXIGVFHSWTA-UHFFFAOYSA-N
> <FORMULA>
C18H16O6
> <MOLECULAR_WEIGHT>
328.32
> <EXACT_MASS>
328.094688235
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
33.775175421865676
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
2.84080598
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.924771060459388
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.446414981961686
> <JCHEM_PKA_STRONGEST_BASIC>
-4.402108947469331
> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001
> <JCHEM_REFRACTIVITY>
88.34169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$