67848853
  -OEChem-04262421202D

 50 53  0     1  0  0  0  0  0999 V2000
    4.6783    1.9621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.2913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7619    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5996   -0.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182   -1.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907   -1.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8730   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9627   -2.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   -2.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0540   -1.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    1.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    2.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67848853

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQyh3gIyz7IIFAisAyTyTASD+KBhKjhImD02bJgOJrLktZuHOCjkwBH46AeYyPCOoAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO3S/c1-25-22(24)21(15-6-2-3-7-15)16-10-12-17(13-11-16)26-14-20-23-18-8-4-5-9-19(18)27-20/h4-5,8-13,15,21H,2-3,6-7,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IQXFDMDKRSCQEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
381.13986477

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(C1CCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(C1CCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.13986477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  21  8
1  22  8
11  13  3
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  21  8
5  23  8

$$$$