2355
  -OEChem-10051722423D

 24 26  0     0  0  0  0  0  0999 V2000
    2.6797   -1.9443   -0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -1.3565   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.3600    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -0.9732   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.1198    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.5239    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0226    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.2343   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.8442   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7702   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.2254    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.4046    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -1.0519    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.9089    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.5319   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    3.1410   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -2.8311   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    1.1222    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    2.4699    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.4706   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    1.5622    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    4.1889   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    3.0488   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    2.8395   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  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 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGEBZHIAGXMEMV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

> <INCHI_KEY>
BGEBZHIAGXMEMV-UHFFFAOYSA-N

> <FORMULA>
C12H8O4

> <MOLECULAR_WEIGHT>
216.192

> <EXACT_MASS>
216.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87261208750576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.830371964296339

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.85290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bergapten

> <JCHEM_VEBER_RULE>
0

$$$$