Mrv1652309272007452D
20 22 0 0 0 0 999 V2000
9999.6614 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.232010001.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2367 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.807810000.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.236710000.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.5222 9999.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.5221 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2366 9998.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.517710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.803210001.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.088710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.088510000.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.8030 9999.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.517710000.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.662310000.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9478 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9478 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6623 9998.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3768 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3768 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 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
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 9 1 0 0 0 0
6 4 1 0 0 0 0
8 3 1 0 0 0 0
9 2 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
1 18 2 0 0 0 0
20 12 1 0 0 0 0
16 5 2 0 0 0 0
8 17 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000583
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
> <INCHI_KEY>
KZNIFHPLKGYRTM-UHFFFAOYSA-N
> <FORMULA>
C15H10O5
> <MOLECULAR_WEIGHT>
270.2369
> <EXACT_MASS>
270.05282343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
26.78231868537869
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.07
> <JCHEM_LOGP>
2.706689133666666
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.074380554834784
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5746917607523745
> <JCHEM_PKA_STRONGEST_BASIC>
-5.381179969028214
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
72.91390000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
chamomile
> <JCHEM_VEBER_RULE>
0
$$$$