51112425
  -OEChem-05072402512D

 40 42  0     0  0  0  0  0  0999 V2000
    6.4103    1.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.9641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -3.9641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -3.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    3.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 27  3  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51112425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQAAAAADAyB3hIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuEMCpkwBHq6AeQwBAOMAABQAAAQQBgAAKAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-[4-[bis(fluoranyl)methoxy]-3-methoxy-phenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H11F5N2O2S/c1-27-15-7-10(2-4-14(15)28-18(20)21)6-11(9-25)17-26-13-8-12(19(22,23)24)3-5-16(13)29-17/h2-8,18H,1H3/b11-6-

> <PUBCHEM_IUPAC_INCHIKEY>
WBVSDAAAFVEBEL-WDZFZDKYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
426.04613958

> <PUBCHEM_MOLECULAR_FORMULA>
C19H11F5N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.04613958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
1  15  8
11  12  8
11  14  8
12  16  8
13  14  8
13  17  8
16  17  8
18  21  8
18  24  8
21  23  8
23  25  8
24  26  8
25  26  8
9  11  8
9  15  8

$$$$