Mrv1652309152000132D
22 24 0 0 0 0 999 V2000
10001.0894 9998.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2338 9997.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.806110002.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.2374 9999.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.802510000.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.237410001.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.233810000.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.5193 9999.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.5192 9998.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2337 9998.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.661310000.1874 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
9998.9468 9999.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9468 9998.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6613 9998.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3758 9998.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3758 9999.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.519910001.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.805510001.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.090910001.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.090910000.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.8053 9999.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.519910000.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 2 1 0 0 0 0
8 5 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
1 15 1 0 0 0 0
12 7 2 0 0 0 0
10 13 2 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 17 1 0 0 0 0
16 20 1 0 0 0 0
18 3 1 0 0 0 0
22 4 1 0 0 0 0
17 6 1 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
MMDBc0033617
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
> <INCHI_KEY>
JKHRCGUTYDNCLE-UHFFFAOYSA-O
> <FORMULA>
C15H11O7
> <MOLECULAR_WEIGHT>
303.2436
> <EXACT_MASS>
303.050477706
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
29.025667879318775
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
2.7659
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.774949095281735
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.98281104030415
> <JCHEM_PKA_STRONGEST_BASIC>
-5.871441762515588
> <JCHEM_POLAR_SURFACE_AREA>
134.52
> <JCHEM_REFRACTIVITY>
86.09399999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$