Mrv0541 05061307362D
25 29 0 0 0 0 999 V2000
4.7812 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 -7.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4877 -7.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -6.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 -6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8233 -6.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -3.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
10 2 1 0 0 0 0
10 4 2 0 0 0 0
11 5 2 0 0 0 0
12 4 1 0 0 0 0
13 8 2 0 0 0 0
13 11 1 0 0 0 0
14 6 2 0 0 0 0
14 10 1 0 0 0 0
15 7 2 0 0 0 0
15 11 1 0 0 0 0
16 6 1 0 0 0 0
16 12 2 0 0 0 0
17 5 1 0 0 0 0
18 7 1 0 0 0 0
18 17 2 0 0 0 0
19 12 1 0 0 0 0
19 13 1 0 0 0 0
20 19 2 0 0 0 0
21 1 1 0 0 0 0
21 15 1 0 0 0 0
22 3 1 0 0 0 0
22 14 1 0 0 0 0
23 8 1 0 0 0 0
23 16 1 0 0 0 0
24 9 1 0 0 0 0
24 17 1 0 0 0 0
25 9 1 0 0 0 0
25 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034129
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3
> <INCHI_KEY>
HTTTWVGBBAOUEM-UHFFFAOYSA-N
> <FORMULA>
C19H12O6
> <MOLECULAR_WEIGHT>
336.295
> <EXACT_MASS>
336.063388116
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
33.79908003149745
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g]chromen-5-one
> <ALOGPS_LOGP>
3.08
> <JCHEM_LOGP>
2.962253957333333
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1288290653540387
> <JCHEM_POLAR_SURFACE_AREA>
67.13000000000001
> <JCHEM_REFRACTIVITY>
86.81139999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dehydroneotenone
> <JCHEM_VEBER_RULE>
0
$$$$