553
  Mrv0541 02231214462D          

 16 18  0  0  0  0            999 V2000
    6.0575    0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.4580    0.0000 C   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
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00553

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.978883414920787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
216.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4541334773852497

> <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

> <DRUGBANK_ID>
DB00553

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methoxsalen

> <SYNONYMS>
Ammoidin; Methoxsalen; Méthoxsalène; Xanthotoxin

> <BRANDS>
Deltasoralen; Meladinine; Oxsoralen; Oxsoralen-Ultra; Uvadex

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