Mrv1533004251509022D
18 20 0 0 0 0 999 V2000
1.3433 -4.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -3.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -3.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -2.3479 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
2.6378 -2.3479 0.0000 C 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
2 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
10 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
5 18 1 0 0 0 0
8 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303942
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)(O)C1COC2=CC3=C(C=CC(=O)O3)C=C12
> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3
> <INCHI_KEY>
YGWFATZZDWWLRC-UHFFFAOYSA-N
> <FORMULA>
C14H14O4
> <MOLECULAR_WEIGHT>
246.262
> <EXACT_MASS>
246.089208931
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
25.26358458127772
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
> <ALOGPS_LOGP>
1.97
> <JCHEM_LOGP>
1.3325794856666664
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.842350626880268
> <JCHEM_PKA_STRONGEST_BASIC>
-2.867755835802569
> <JCHEM_POLAR_SURFACE_AREA>
55.76
> <JCHEM_REFRACTIVITY>
66.6799
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one
> <JCHEM_VEBER_RULE>
0
$$$$