58291276
  -OEChem-05092411392D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADgyB3gAyz7IIFAisAyTyTACD+KBhKjhImD02bJgMJrLksZuGOijkwBHo6AeQ0AIPIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO2S/c1-4-19(2,3)18(21)22-14-11-9-13(10-12-14)17-20-15-7-5-6-8-16(15)23-17/h5-12H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GTCGPAHVPMMYNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
325.11365002

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C(=O)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C(=O)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.11365002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
1  18  8
11  13  8
11  14  8
12  16  8
12  17  8
13  16  8
14  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  15  8
4  19  8

$$$$