55320481
  -OEChem-05132416082D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55320481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjh3gYyybMIFAisAyXyXAKD8KBhCjhImD14ZJgKILLgkZWHIAhkhgD4yAeYkQIOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[benzyl(ethyl)amino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)butanoic acid [2-[ethyl-(phenylmethyl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_NAME>
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[ethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)butyric acid [2-[benzyl(ethyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O3S/c1-2-24(15-17-9-4-3-5-10-17)21(25)16-27-22(26)14-8-13-20-23-18-11-6-7-12-19(18)28-20/h3-7,9-12H,2,8,13-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFJGNLVFMQTGIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
396.15076381

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC=CC=C1)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC=CC=C1)C(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.15076381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  17  8
13  20  8
13  21  8
17  18  8
17  22  8
18  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  28  8
6  12  8
6  18  8

$$$$