67848854
  -OEChem-04262413572D

 50 53  0     0  0  0  0  0  0999 V2000
    4.6783    2.4320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -1.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001   -0.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4821   -2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608   -0.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499    0.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1453    1.6964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615    0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499    2.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608    2.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9054    0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712   -0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   -3.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8970   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9429   -2.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8172    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 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  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 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 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>
67848854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAFgB9AAAHgQAAAAADgyh3gIyz7IIFAisAyTyTASD+KBhKjhImD02bJgOJrLksZuHOCjkwBH46AeYyPCPoAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO3S/c1-25-21(24)14-22(12-4-5-13-22)16-8-10-17(11-9-16)26-15-20-23-18-6-2-3-7-19(18)27-20/h2-3,6-11H,4-5,12-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZVTZMOOMMSAVSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
381.13986477

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1(CCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1(CCCC1)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>
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  21  8
1  22  8
12  13  8
12  14  8
13  16  8
14  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

$$$$