BQM
  Mrv0541 02241213272D          

 32 34  0  0  0  0            999 V2000
    0.3856    2.9567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    2.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    0.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    2.1136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.3067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -2.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -4.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -2.8183    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07486

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC(SC2=CC=C(\C=C\C(=O)N3CCOCC3)C(=C2C(F)(F)F)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+

> <INCHI_KEY>
KLSZVPNVFKKIRD-FNORWQNLSA-N

> <FORMULA>
C21H18F6N2O2S

> <MOLECULAR_WEIGHT>
476.435

> <EXACT_MASS>
476.09931775

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001964647525351927

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19915160106513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.6735157990000005

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2933738547008438

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
113.08189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline

$$$$