44023556
  -OEChem-04192408402D

 51 55  0     1  0  0  0  0  0999 V2000
    5.5443   -1.5291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115   -0.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.0077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5346    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    1.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    2.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733    2.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    1.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238   -3.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4267   -2.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4267   -0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  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 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44023556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJEgAAwYAAAAAAAAFgB/gAAHgQAAAAADBzh3gYz1/MIFEisA6VydAKD+KllKDhJmD3uTNiOJrLkvb+HOSjsxxPY6aeY3+LuCAACgAAKAQAQAAUAABQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-oxolanylmethyl)-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4,6-dimethyl-1,3-benzothiazol-2-yl)-<I>N</I>-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(tetrahydrofurfuryl)coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O3S/c1-14-10-15(2)21-20(11-14)29-23(24-21)25(13-17-7-5-9-27-17)22(26)19-12-16-6-3-4-8-18(16)28-19/h3-4,6,8,10-12,17H,5,7,9,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
TUNOWBFHMBRKLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
406.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)N(CC3CCCO3)C(=O)C4=CC5=CC=CC=C5O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)N(CC3CCCO3)C(=O)C4=CC5=CC=CC=C5O4)C

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
1  15  8
14  15  8
14  17  8
15  18  8
16  19  8
17  21  8
18  20  8
19  22  8
20  21  8
22  23  8
22  26  8
23  27  8
26  28  8
27  29  8
28  29  8
3  16  8
3  23  8
6  12  8
6  14  8
7  10  3

$$$$