70631065
  -OEChem-05092414442D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 31  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADByh3gIyz7IIFAisAyTyTAKD+KBhKjhImD12bJgNJqLksZ+GOCjkwBHq6AewwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO3S/c1-3-21-18(20)12(2)22-14-8-6-7-13(11-14)17-19-15-9-4-5-10-16(15)23-17/h4-12H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QXADEWMYANALHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
327.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.09291458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  8  8
11  12  8
11  18  8
12  19  8
13  15  8
14  15  8
18  20  8
19  21  8
20  21  8
5  12  8
5  8  8
6  10  8
6  13  8
7  16  3
9  10  8
9  14  8

$$$$