ZZ1
  Mrv0541 02241214192D          

 12 13  0  0  0  0            999 V2000
   -2.2519    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08785

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

> <INCHI_KEY>
PSGQCCSGKGJLRL-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.409255750839222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.0827542203333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950389882225585

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.830600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylcoumarin

> <SYNONYMS>
4-Methyl-2H-1-benzopyran-2-one

$$$$