A51
  Mrv0541 02241213212D          

 14 15  0  0  0  0            999 V2000
   -1.6450    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07317

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1OCC\C1=C/NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+

> <INCHI_KEY>
BKXNPYSVWOVZGX-CMDGGOBGSA-N

> <FORMULA>
C11H11NO2

> <MOLECULAR_WEIGHT>
189.2105

> <EXACT_MASS>
189.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2292553360201255e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.940939852622247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(phenylamino)methylidene]oxolan-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.6780817150000003

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.648322911993628

> <JCHEM_PKA_STRONGEST_BASIC>
-0.837437120923375

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.65420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one

$$$$