Mrv1652309042000392D
26 28 0 0 0 0 999 V2000
-0.6595 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -0.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 -0.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 2.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 0.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 2.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 1.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 0.9461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 0.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8813 0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
4 12 1 0 0 0 0
10 13 1 0 0 0 0
2 14 1 0 0 0 0
11 15 1 0 0 0 0
17 15 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0053688
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
> <INCHI_KEY>
OSCLBBUATYLBQA-UHFFFAOYSA-N
> <FORMULA>
C15H10O10S
> <MOLECULAR_WEIGHT>
382.299
> <EXACT_MASS>
381.99946723
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
33.72629775926198
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
2.330986117666667
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.379838027559403
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6333471731434743
> <JCHEM_PKA_STRONGEST_BASIC>
-4.099795737806823
> <JCHEM_POLAR_SURFACE_AREA>
170.82
> <JCHEM_REFRACTIVITY>
86.85399999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3'-O-sulfate
> <JCHEM_VEBER_RULE>
0
$$$$