69145523
  -OEChem-04192420392D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   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
    9.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    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
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    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
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69145523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gIyz7IIFAisAyTyTACD+KBhKjhImD02bJgMJrLktZuMMChkwBFI6AeYyKCOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO3S/c1-19-15(18)10-11-6-8-12(9-7-11)20-16-17-13-4-2-3-5-14(13)21-16/h2-9H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DXIXLRYTLJPIBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
299.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
10  14  8
11  12  8
11  16  8
12  17  8
16  19  8
17  20  8
19  20  8
5  12  8
5  15  8
6  10  8
6  9  8
8  13  8
8  14  8
9  13  8

$$$$