9868037
  -OEChem-02232018023D

 47 50  0     0  0  0  0  0  0999 V2000
    0.0566   -4.1663   -0.5919 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    2.0236   -1.3860 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    2.3096   -0.4293 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    3.2283    0.4589 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.4302    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123    0.9616    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -1.4059    0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    2.6263    1.5459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -1.9833   -0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.0694    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.3203    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    1.0389   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -2.5333   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    2.3219    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    0.3800    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -2.6022   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.7560   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -3.7664   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    3.2846   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.6620    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    1.7378   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.5903    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    3.0036   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -4.7450   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -1.2303    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.0885    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -1.8323   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.2393    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.8293    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.0916    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    2.1367   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -2.0074    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -1.6740   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.5512    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -0.3448    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -0.2115   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -3.9547   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    4.2841   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    1.9629    3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    1.5173   -3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    3.7761   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -5.7722   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.9452   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.6207    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.8681   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    1.8631    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -1.5565   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  2  0  0  0  0
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  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 14  1  0  0  0  0
  8 20  2  0  0  0  0
  9 22  1  0  0  0  0
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  9 43  1  0  0  0  0
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 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05913

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FGTCROZDHDSNIO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$