6199
  -OEChem-10112318583D

 20 22  0     0  0  0  0  0  0999 V2000
    2.9562   -1.2927    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -1.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9775   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.6951   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.8778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -0.6889   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -0.5144   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.5003   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.3461   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    1.6537    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -0.3024    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.0410    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -0.4280    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    2.5833   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -2.4266   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.8886    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    2.7365    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.6296    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    1.6164    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  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  9  1  0  0  0  0
  7  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>
DB18665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C=C1

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

> <INCHI_KEY>
ZCCUUQDIBDJBTK-UHFFFAOYSA-N

> <FORMULA>
C11H6O3

> <MOLECULAR_WEIGHT>
186.166

> <EXACT_MASS>
186.031694053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001280335036962343

> <JCHEM_AVERAGE_POLARIZABILITY>
18.097085409177232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.9424830159999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8920811389599157

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
50.3897

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
psoralen

> <JCHEM_VEBER_RULE>
1

$$$$