52892806
  -OEChem-04252403232D

 44 47  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
    6.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    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
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    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
    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
    6.7619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    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
    6.2619   -2.6651    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
    7.7619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.5311    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
    7.7619   -3.5311    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
    5.7869   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.6651    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
    8.0719    3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.0680    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
    8.0719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  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 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 22  2  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  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>
52892806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gIyz7IIFAisAyTyTACD+KBhKjhImD02bJgMJrLktZuGOijmwBHo6AfayKCOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methoxyphenyl)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)acetate

> <PUBCHEM_IUPAC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-methoxyphenyl)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO3S/c1-25-18-11-5-2-8-15(18)14-21(24)26-19-12-6-3-9-16(19)22-23-17-10-4-7-13-20(17)27-22/h2-13H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NFNAHRDIDUHCDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
375.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.09291458

> <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  7  8
10  16  8
11  12  8
11  18  8
12  19  8
13  20  8
14  22  8
16  21  8
17  23  8
18  24  8
19  25  8
20  21  8
22  26  8
23  26  8
24  25  8
5  12  8
5  7  8
6  10  8
6  13  8
8  14  8
8  17  8

$$$$