FIL
  Mrv0541 02231216212D          

 21 22  0  0  0  0            999 V2000
   -4.3570    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    1.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.1130    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02660

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(\C)=N\OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+

> <INCHI_KEY>
STTRYQAGHGJXJJ-LICLKQGHSA-N

> <FORMULA>
C15H20N2O4

> <MOLECULAR_WEIGHT>
292.3303

> <EXACT_MASS>
292.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6679407937989075e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38642743152608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.389079885

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.286518254335906

> <JCHEM_PKA_STRONGEST_BASIC>
1.5031016091028777

> <JCHEM_POLAR_SURFACE_AREA>
83.14000000000001

> <JCHEM_REFRACTIVITY>
77.45030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02660

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Filaminast

> <SYNONYMS>
Filaminast

$$$$