66911330
  -OEChem-05221316572D

 42 45  0     0  0  0  0  0  0999 V2000
    4.6783    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66911330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6Aew0DIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzyloxy-3-methoxy-phenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxy-4-phenylmethoxy-phenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoxy-3-methoxy-phenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17NO2S/c1-23-19-13-16(21-22-17-9-5-6-10-20(17)25-21)11-12-18(19)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XUHRMEWIRLJODR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
347.098

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
347.43018

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  10  8
1  6  8
10  11  8
10  16  8
11  17  8
12  13  8
15  20  8
15  21  8
16  18  8
17  19  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
4  11  8
4  6  8
5  12  8
5  9  8
7  13  8
7  8  8
8  9  8

$$$$