55774043
  -OEChem-04252412402D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783    3.7688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55774043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADCzh3gYyx7LIFAisAyVyVAKD+KBlKjhImL1+7NgPZrLktZ+XOSrk1hH66Ye63BLOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(isopropylamino)-2-oxo-ethoxy]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-oxidanylidene-2-(propan-2-ylamino)ethoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(isopropylamino)-2-keto-ethoxy]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4S/c1-13(2)23-19(25)12-28-16-9-8-14(10-17(16)27-3)21(26)22-11-20-24-15-6-4-5-7-18(15)29-20/h4-10,13H,11-12H2,1-3H3,(H,22,26)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UQTPEZWKDFMPHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
413.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)COC1=C(C=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)COC1=C(C=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.14092740

> <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  14  8
1  19  8
11  21  8
11  23  8
15  16  8
15  24  8
16  21  8
19  20  8
19  25  8
20  26  8
23  24  8
25  27  8
26  28  8
27  28  8
8  14  8
8  20  8

$$$$