BPD
  Mrv0541 02231216232D          

 30 33  0  0  0  0            999 V2000
    2.0091   -3.0153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.8883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -3.3173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  7 30  2  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  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
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02698

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C(C=CC=C1C(O)=O)N2C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)

> <INCHI_KEY>
NQOOJFXBGLOGTC-UHFFFAOYSA-N

> <FORMULA>
C21H12F3NO5

> <MOLECULAR_WEIGHT>
415.3189

> <EXACT_MASS>
415.066757114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997337050055196

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30383770487914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.014861770333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.55199521968476

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.946818512452963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8038203617991058

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
99.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02698

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid

$$$$