Mrv1652303102016532D
16 18 0 0 0 0 999 V2000
-1.0326 -0.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 1.2531 0.0000 O 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
4 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013696
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC2=C(C=C1)C1=C(C=CC=C1)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H
> <INCHI_KEY>
WXUQMTRHPNOXBV-UHFFFAOYSA-N
> <FORMULA>
C13H8O3
> <MOLECULAR_WEIGHT>
212.2008
> <EXACT_MASS>
212.047344122
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
21.20969230785844
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxy-6H-benzo[c]chromen-6-one
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
2.6217621196666667
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.67363835878753
> <JCHEM_PKA_STRONGEST_BASIC>
-7.050380245017417
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
58.92000000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.45e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzo[c]chromen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$