7842291
  -OEChem-05102416232D

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    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
    4.7619   -3.9641    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
    6.7619   -0.5000    0.0000 C   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
    6.2619   -1.3660    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
    6.7619    2.9641    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
    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
    6.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3660    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
    7.7619    2.9641    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
    4.7619   -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
    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
    5.2619   -3.0981    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
    5.2619   -4.8301    0.0000 C   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
    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
    6.4519    5.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -2.2320    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
    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
    4.1419   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.6350    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
    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
    4.7249   -5.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -4.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 26 27  2  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>
7842291

> <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+KBlKjhImD02bNgMJrLktZuGMShkwBHo6Ye8yKCOoAAAAAAQAQBAAAAAACACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NO3S/c1-26-17-12-10-16(11-13-17)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>
RJFLGPFKTAMEAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
389.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCOC(=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  11  8
1  12  8
10  18  8
12  13  8
12  23  8
13  24  8
14  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  25  8
22  25  8
23  26  8
24  27  8
26  27  8
5  11  8
5  13  8
7  10  8
7  14  8
8  16  8
8  17  8

$$$$