Mrv1909 12152018022D          

 34 36  0  0  0  0            999 V2000
   -1.8297    0.2575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.8337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -2.3096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -1.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.9164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.9800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  4   1  -1   2   1  22   1  23  -1
M  END
> <DATABASE_ID>
DB16030

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC(\C=C2/CN(CC\C(=C/C3=CC(=C(F)C=C3)[N+]([O-])=O)C2=O)C(=O)C=C)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+

> <INCHI_KEY>
SCKXBVLYWLLALY-CZCYGEDCSA-N

> <FORMULA>
C23H17F2N3O6

> <MOLECULAR_WEIGHT>
469.401

> <EXACT_MASS>
469.108541605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.7595370468479305e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
43.444635532025195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-(prop-2-enoyl)azepan-4-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.719246826333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2396118632202832

> <JCHEM_POLAR_SURFACE_AREA>
123.66

> <JCHEM_REFRACTIVITY>
119.50399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16030

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VLX-1570

> <SYNONYMS>
(3E,5E)-3,5-Bis[(4-Fluoro-3-Nitrophenyl)Methylidene]-1-(Prop-2-Enoyl)Azepan-4-0Ne

$$$$