4114
  -OEChem-11041807363D

 24 26  0     0  0  0  0  0  0999 V2000
    2.9262   -0.6841    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.9016    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -2.2724    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.8986    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    1.2076   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.1757    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.2100   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -0.1768    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.9183    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.9204   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    1.5473   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    1.8883   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.3666    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.1929   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -0.2725    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -3.0330   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    3.0009   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    2.5320   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    2.9666   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.1183    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.6956   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.6084   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -4.0466   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -3.0942   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  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>
DB00553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

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

> <INCHI_KEY>
QXKHYNVANLEOEG-UHFFFAOYSA-N

> <FORMULA>
C12H8O4

> <MOLECULAR_WEIGHT>
216.192

> <EXACT_MASS>
216.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.978883414920794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9251351971985664

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.852900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxsalen

> <JCHEM_VEBER_RULE>
0

$$$$