Mrv1909 02232023022D          

 31 34  0  0  0  0            999 V2000
   -4.5019   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -2.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    0.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.4961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    2.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -0.0593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -0.3606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.5439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  5  4  2  0  0  0  0
 14 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  1  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  5  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  2  0  0  0  0
  2  3  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  5  6  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
  3  6  2  0  0  0  0
 28 30  1  0  0  0  0
  6  7  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05913

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)OC1=CC=C(NC(=O)C2=C(NCC3=CC=NC4=CC=CC=C34)C=CS2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)

> <INCHI_KEY>
FGTCROZDHDSNIO-UHFFFAOYSA-N

> <FORMULA>
C22H16F3N3O2S

> <MOLECULAR_WEIGHT>
443.44

> <EXACT_MASS>
443.09153243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0025082361490239738

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30101304480533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(quinolin-4-yl)methyl]amino}-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.414029481000001

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.705543541965746

> <JCHEM_PKA_STRONGEST_BASIC>
4.400462523815878

> <JCHEM_POLAR_SURFACE_AREA>
63.25

> <JCHEM_REFRACTIVITY>
110.2794

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05913

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OSI-930

$$$$