Mrv1533005141521352D
20 22 0 0 0 0 999 V2000
-1.4289 0.8250 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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
1.4289 0.0000 0.0000 O 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -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
2.8579 -1.6500 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
1.4289 -1.6500 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
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 5 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
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 2 0 0 0 0
11 17 1 0 0 0 0
9 18 1 0 0 0 0
4 19 2 0 0 0 0
19 20 1 0 0 0 0
1 20 2 0 0 0 0
M CHG 1 18 -1
M END
> <DATABASE_ID>
FDB030110
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(OC2=CC([O-])=CC(O)=C2C1=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/p-1
> <INCHI_KEY>
SUYJZKRQHBQNCA-UHFFFAOYSA-M
> <FORMULA>
C15H11O5
> <MOLECULAR_WEIGHT>
271.249
> <EXACT_MASS>
271.061197034
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
26.590748318395303
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-olate
> <ALOGPS_LOGP>
1.99
> <JCHEM_LOGP>
2.423514911333333
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.386425522657957
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.758024633375648
> <JCHEM_PKA_STRONGEST_BASIC>
-4.0428382838114105
> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001
> <JCHEM_REFRACTIVITY>
81.19740000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-olate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030110
> <GENERIC_NAME>
(2R,3R)-pinobanksin
$$$$