55973639
  -OEChem-04192404102D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55973639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQAAAAADAyh3hIyz7IIFAisAyTyTACD+KBlKjhImD027NgNJrLktZuGMSpkwBHq6Yf67DzOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzothiazol-2-yl)propyl 3-(difluoromethoxy)-4-methoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(difluoromethoxy)-4-methoxybenzoic acid 3-(1,3-benzothiazol-2-yl)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzothiazol-2-yl)propyl 3-(difluoromethoxy)-4-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzothiazol-2-yl)propyl 3-(difluoromethoxy)-4-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzothiazol-2-yl)propyl 3-[bis(fluoranyl)methoxy]-4-methoxy-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(difluoromethoxy)-4-methoxy-benzoic acid 3-(1,3-benzothiazol-2-yl)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17F2NO4S/c1-24-14-9-8-12(11-15(14)26-19(20)21)18(23)25-10-4-7-17-22-13-5-2-3-6-16(13)27-17/h2-3,5-6,8-9,11,19H,4,7,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCGVFTLMWDTZDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
393.08463552

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17F2NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C(=O)OCCCC2=NC3=CC=CC=C3S2)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C(=O)OCCCC2=NC3=CC=CC=C3S2)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.08463552

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  11  8
1  13  8
13  14  8
13  15  8
14  16  8
15  20  8
16  21  8
17  19  8
17  23  8
19  22  8
20  21  8
22  24  8
23  25  8
24  25  8
8  11  8
8  14  8

$$$$