7842262
  -OEChem-05072404232D

 47 50  0     0  0  0  0  0  0999 V2000
    4.6783    4.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    5.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    5.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -5.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -4.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7842262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBlKjhImD02bNgNJrLktZuGOSjkwBHq6Ye8yKCOoAAAAAAQAQBAAAAAACACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-yl)benzoic acid 2-(4-methylphenoxy)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-yl)benzoic acid 2-(4-methylphenoxy)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NO3S/c1-16-10-12-17(13-11-16)26-14-15-27-23(25)19-7-3-2-6-18(19)22-24-20-8-4-5-9-21(20)28-22/h2-13H,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HBVMFZIOIBMZIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
389.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  7  8
1  9  8
10  16  8
11  18  8
12  19  8
15  21  8
16  22  8
18  19  8
20  24  8
20  25  8
21  22  8
23  26  8
23  27  8
24  26  8
25  27  8
5  10  8
5  7  8
6  11  8
6  8  8
8  12  8
9  10  8
9  15  8

$$$$