Angelicin
  Mrv1572001071617262D          

 20 22  0  0  0  0            999 V2000
    2.1315   -1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840   -1.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -2.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -0.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    0.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0815

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

> <INCHI_KEY>
XDROKJSWHURZGO-UHFFFAOYSA-N

> <FORMULA>
C11H6O3

> <MOLECULAR_WEIGHT>
186.166

> <EXACT_MASS>
186.031694053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.932909064997382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.9424830159999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.891181088107437

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
50.389700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
angelicin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0815

> <NAME>
Angelicin

> <CAS>
523-50-2

> <SYNONYMS>
2H-Furo[2,3-H]-1-benzopyran-2-one; 2H-Furo[2,3-H]chromen-2-one; 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone; 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone; Angecin; Angelecin; Bakuchicin; Furo[2,3-h]coumarin; Furo[5',4':7,8]coumarin; Isopsoralen; Isopsoralin

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

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