RXD
  Mrv0541 02241214082D          

 31 33  0  0  0  0            999 V2000
   -4.1573   -3.6265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    1.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.7985    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  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08499

> <DATABASE_NAME>
drugbank

> <SMILES>
FCCOC1=CC=CC(NC(=O)CCC(=O)NC2=CC=C3C(=O)NC(=O)C(=O)C3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)

> <INCHI_KEY>
DQXBKUVWJSZHSI-UHFFFAOYSA-N

> <FORMULA>
C21H18FN3O6

> <MOLECULAR_WEIGHT>
427.3825

> <EXACT_MASS>
427.117963528

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9580926126898759

> <JCHEM_AVERAGE_POLARIZABILITY>
41.677123538738904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.093275302333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.417100927362158

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6408881762576835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.05086891835402

> <JCHEM_POLAR_SURFACE_AREA>
130.67

> <JCHEM_REFRACTIVITY>
109.35329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

$$$$