Mrv0541 02241215252D          

 14 15  0  0  0  0            999 V2000
   -1.6493    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12749

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1OC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

> <INCHI_KEY>
HJXMNVQARNZTEE-UHFFFAOYSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1777858339347868e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.287556905785287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3561848309999998

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.92893362240197

> <JCHEM_PKA_STRONGEST_BASIC>
-6.930943319783302

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.78270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12749

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Butylphthalide

> <SYNONYMS>
(±)-3-BUTYLPHTHALIDE; 3-BUTYLPHTHALIDE; 3-n-butylphthalide; 3-N-BUTYLPHTHALIDE [FHFI]; Butylphthalide; DL-3-n-butylphthalide; PHTHALIDE, 3-BUTYL-

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