56008334
  -OEChem-04232410322D

 63 65  0     0  0  0  0  0  0999 V2000
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400    2.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2385    3.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    4.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    4.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8695    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   -3.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 22  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  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 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56008334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADgzh3gYyz7LIFAisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HMCpk1hH66Ae00BIPIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate

> <PUBCHEM_IUPAC_NAME>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-butyric acid [2-keto-2-(veratrylamino)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N2O5S/c1-5-25(6-2,14-23-27-18-9-7-8-10-21(18)33-23)24(29)32-16-22(28)26-15-17-11-12-19(30-3)20(13-17)31-4/h7-13H,5-6,14-16H2,1-4H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IKPVCVXYMGNKME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
470.18754324

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)(CC1=NC2=CC=CC=C2S1)C(=O)OCC(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)(CC1=NC2=CC=CC=C2S1)C(=O)OCC(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.18754324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  17  8
17  18  8
17  20  8
18  21  8
20  23  8
21  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  31  8
29  30  8
30  31  8
7  14  8
7  18  8

$$$$