Mrv1652305152117582D
32 35 0 0 1 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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
-0.7145 -0.4125 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
0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 1 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
0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 6 2 0 0 0 0
11 1 1 1 0 0 0
12 2 2 0 0 0 0
12 3 1 0 0 0 0
13 4 2 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
14 8 2 0 0 0 0
15 7 1 0 0 0 0
16 10 2 0 0 0 0
16 12 1 0 0 0 0
17 9 1 0 0 0 0
18 8 1 0 0 0 0
18 15 2 0 0 0 0
19 9 1 0 0 0 0
20 11 1 0 0 0 0
20 17 1 0 0 0 0
21 15 1 0 0 0 0
21 16 1 0 0 0 0
22 13 1 0 0 0 0
17 23 1 1 0 0 0
20 24 1 6 0 0 0
25 21 2 0 0 0 0
26 10 1 0 0 0 0
26 18 1 0 0 0 0
27 11 1 0 0 0 0
27 19 1 0 0 0 0
28 14 1 0 0 0 0
19 28 1 6 0 0 0
11 29 1 6 0 0 0
17 30 1 6 0 0 0
19 31 1 1 0 0 0
20 32 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026310
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(C)O1)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-11-20(24)17(23)9-19(27-11)28-14-6-7-15-18(8-14)26-10-16(21(15)25)12-2-4-13(22)5-3-12/h2-8,10-11,17,19-20,22-24H,9H2,1H3/t11-,17-,19-,20+/m0/s1
> <INCHI_KEY>
IJFAWAIJDFHSKQ-XTXNGSAOSA-N
> <FORMULA>
C21H20O7
> <MOLECULAR_WEIGHT>
384.384
> <EXACT_MASS>
384.120902984
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
39.66801804964095
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
2.409917647666667
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.151082670505524
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.963183436125087
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2528864127901507
> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002
> <JCHEM_REFRACTIVITY>
98.79200000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$