58291257
  -OEChem-04262415222D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368   -3.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368   -3.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -3.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -3.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADgyh3gIyz7IIFAisAyTyTACD+KBhKjhImD02bJgNJrLksZuGOCjmwBHq6AeQwCAPAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylbutanoic acid 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_NAME>
2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylbutyric acid 2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO3S/c1-4-21(2,3)20(23)25-14-13-24-17-11-7-5-9-15(17)19-22-16-10-6-8-12-18(16)26-19/h5-12H,4,13-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZLEVLQSLBFUATD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
369.13986477

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C(=O)OCCOC1=CC=CC=C1C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C(=O)OCCOC1=CC=CC=C1C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.13986477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
1  17  8
14  15  8
14  19  8
15  20  8
17  18  8
17  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  26  8
5  16  8
5  18  8

$$$$