B66
  Mrv0541 02241213252D          

 30 31  0  0  0  0            999 V2000
   -2.5129   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -1.8888    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.4763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6563   -2.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -0.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -0.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0431   -0.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.1737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3450    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -0.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    3.0612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    2.2362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.2362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  6  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 30  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
DB07421

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(NC1=CC(=C(C=C1)C#N)C(F)(F)F)[C@@](C)(O)COC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1

> <INCHI_KEY>
INVUBEGZQHQAMY-SJORKVTESA-N

> <FORMULA>
C18H16F3N3O5

> <MOLECULAR_WEIGHT>
411.3319

> <EXACT_MASS>
411.104205252

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.432197701732763e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95866638195998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.050020194333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228134645455299

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56616342083087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0300811367528357

> <JCHEM_POLAR_SURFACE_AREA>
128.65

> <JCHEM_REFRACTIVITY>
96.45040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

$$$$