BIA
  Mrv0541 02231216522D          

 31 33  0  0  0  0            999 V2000
   -1.5550   -0.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.5700    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -1.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.9825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7318   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.0800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.3819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.0470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 31  2  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  12   1  15  -1
M  END
> <DATABASE_ID>
DB03336

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)CCN1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2

> <INCHI_KEY>
KVIVJQWOYSWCCZ-UHFFFAOYSA-N

> <FORMULA>
C20H20F3N3O5

> <MOLECULAR_WEIGHT>
439.3851

> <EXACT_MASS>
439.13550538

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.475558769985833

> <JCHEM_AVERAGE_POLARIZABILITY>
41.651147791401804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.4825452799927037

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.347636094759155

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.330651907852641

> <JCHEM_PKA_STRONGEST_BASIC>
7.020300826607315

> <JCHEM_POLAR_SURFACE_AREA>
107.14999999999999

> <JCHEM_REFRACTIVITY>
107.39380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03336

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIA

$$$$