55975050
  -OEChem-04182419172D

 50 53  0     0  0  0  0  0  0999 V2000
    4.9718   -0.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4951   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4951    2.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -0.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7385    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6102   -0.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0120    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0120    1.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6102    2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351    2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 13  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  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 13  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 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55975050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAyh3gIwz7IIFAisA6TyTACD+KBlKjhImD027NgNJrLktZuGOSrkwBHq6Ye7zLDOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid 3-(1,3-benzothiazol-2-yl)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-keto-butyric acid 3-(1,3-benzothiazol-2-yl)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21NO5S/c24-17(15-7-9-18-19(14-15)27-13-12-26-18)8-10-22(25)28-11-3-6-21-23-16-4-1-2-5-20(16)29-21/h1-2,4-5,7,9,14H,3,6,8,10-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
JGOILBDNAFKEGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
411.11404394

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)OCCCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)OCCCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.11404394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
1  23  8
12  18  8
12  21  8
15  16  8
15  18  8
16  22  8
21  22  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8
7  13  8
7  24  8

$$$$