52892807
  -OEChem-04232413482D

 51 54  0     0  0  0  0  0  0999 V2000
    4.6783    4.2018    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
    6.7619   -4.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   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
    6.2619   -1.7990    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
    6.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    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
    6.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  2  0  0  0  0
 12 18  2  0  0  0  0
 12 36  1  0  0  0  0
 13 22  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52892807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gIyz7IIFAisAyTyTACD+KBhKjhImD027JgNJrLksZuGOirmwBHq6AeYyLCOIAABAAAIQQBAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dimethoxyphenyl)propanoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate

> <PUBCHEM_IUPAC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dimethoxyphenyl)propionic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21NO4S/c1-27-20-13-11-16(15-21(20)28-2)12-14-23(26)29-19-9-5-3-7-17(19)24-25-18-8-4-6-10-22(18)30-24/h3-11,13,15H,12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PGRNALCWTRVJJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
419.11912932

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.11912932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
1  19  8
10  15  8
11  13  8
11  21  8
12  18  8
13  22  8
15  17  8
17  18  8
19  20  8
19  24  8
20  25  8
21  23  8
22  26  8
23  26  8
24  27  8
25  28  8
27  28  8
6  16  8
6  20  8
8  10  8
8  12  8

$$$$