Mrv0541 02241204312D          

 20 22  0  0  0  0            999 V2000
    1.6280    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0821

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCOC1=CC2=C(OC(=O)C=C2)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-10(2)5-7-18-13-9-11-3-4-14(17)20-15(11)12-6-8-19-16(12)13/h3-6,8-9H,7H2,1-2H3

> <INCHI_KEY>
DSDJMMMGDPDPIX-UHFFFAOYSA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.28

> <EXACT_MASS>
270.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.46308132662132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.14605784

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5218559829466938

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
75.97110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3-methylbut-2-en-1-yl)oxy]furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0821

> <NAME>
Heratomin

> <CAS>
61265-06-3

> <SYNONYMS>
6-(3-methylbut-1-enoxy)furo[2,3-h]chromen-2-one; 6-[(3-Methyl-2-buten-1-yl)oxy]-2H-furo[2,3-h]-1-benzopyran-2-one

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

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