6918788
  -OEChem-04262408022D

 53 55  0     0  0  0  0  0  0999 V2000
    4.2984    1.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    1.1682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9292    0.1682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   -3.3318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1613   -3.6978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1613   -1.9657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    3.6978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    3.1910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    1.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957   -0.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -0.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3322   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -2.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -3.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021    0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4231   -2.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -3.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 39  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  1  0  0  0  0
  8 40  1  0  0  0  0
  9 40  1  0  0  0  0
 10 40  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 39  2  0  0  0  0
 17 38  3  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  2  0  0  0  0
 33 49  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
966

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7scBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQYAAAADASh2hIzFoLABAi+BiFyMACyCIJgIBkdiAEGiMiNpiKEORqGOCK0yRMKqYeAwPAO4AADAAAQQADAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-<I>N</I>-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-[2,4-bis(trifluoromethyl)benzyl]oxy-3-methoxy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+

> <PUBCHEM_IUPAC_INCHIKEY>
HQFNFOOGGLSBBT-AWNIVKPZSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
596.05646492

> <PUBCHEM_MOLECULAR_FORMULA>
C23H13F9N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
596.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.05646492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  37  8
1  39  8
15  16  8
15  37  8
16  39  8
18  19  8
18  23  8
19  22  8
21  22  8
21  24  8
23  24  8
26  28  8
26  30  8
28  31  8
29  31  8
29  32  8
30  32  8

$$$$