Mrv1652305152117532D
18 20 0 0 1 0 999 V2000
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
4.3570 2.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 2.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
6 1 1 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
10 5 2 0 0 0 0
11 7 1 0 0 0 0
11 9 2 0 0 0 0
12 8 2 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
7 14 1 1 0 0 0
15 8 1 0 0 0 0
16 13 2 0 0 0 0
17 9 1 0 0 0 0
17 10 1 0 0 0 0
7 18 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026210
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)CCC2=C1C(=O)C1=C(O)C=C(C)C=C1O2
> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c1-6-4-8(15)12-10(5-6)17-9-3-2-7(14)11(9)13(12)16/h4-5,7,14-15H,2-3H2,1H3/t7-/m0/s1
> <INCHI_KEY>
LHEGTEUTDBMPBL-ZETCQYMHSA-N
> <FORMULA>
C13H12O4
> <MOLECULAR_WEIGHT>
232.235
> <EXACT_MASS>
232.073558866
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
23.91239150389785
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S)-1,8-dihydroxy-6-methyl-1H,2H,3H,9H-cyclopenta[b]chromen-9-one
> <ALOGPS_LOGP>
1.30
> <JCHEM_LOGP>
1.9549452516666668
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.289250658212733
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.511299990925955
> <JCHEM_PKA_STRONGEST_BASIC>
-3.111083618589018
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
62.72370000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1,8-dihydroxy-6-methyl-1H,2H,3H-cyclopenta[b]chromen-9-one
> <JCHEM_VEBER_RULE>
0
$$$$