Mrv2104 05272302012D
22 24 0 0 0 0 999 V2000
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
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
-1.4289 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
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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 2 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
5 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
3 12 1 0 0 0 0
11 13 2 0 0 0 0
9 14 1 0 0 0 0
7 15 1 0 0 0 0
2 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
1 19 2 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
17 22 1 0 0 0 0
M CHG 1 15 -1
M END
> <DATABASE_ID>
NP0339775
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=CC(=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C([O-])C=C2O
> <INCHI_IDENTIFIER>
InChI=1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1
> <INCHI_KEY>
USQXPEWRYWRRJD-UHFFFAOYNA-M
> <FORMULA>
C15H11O7
> <MOLECULAR_WEIGHT>
303.247
> <EXACT_MASS>
303.051026274
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
28.766517365695563
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-olate
> <JCHEM_LOGP>
2.227977407
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.79058633459221
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.821756982456337
> <JCHEM_PKA_STRONGEST_BASIC>
-4.950243027566682
> <JCHEM_POLAR_SURFACE_AREA>
130.28
> <JCHEM_REFRACTIVITY>
85.80189999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-7-olate
> <JCHEM_VEBER_RULE>
0
$$$$