55513751
  -OEChem-04262416292D

 55 57  0     0  0  0  0  0  0999 V2000
    4.6783    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  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 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 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 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 21  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  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
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55513751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjB3gYyybMIFAisAyXyXACD8KBhCjhImD04ZJgIILrgkZGEIAhihgDoyAcYiAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoyl-benzyl-amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[5-(1,3-benzothiazol-2-yl)-1-oxopentyl]-(phenylmethyl)amino]propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoyl-benzylamino]propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoyl-benzylamino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoyl-(phenylmethyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-(1,3-benzothiazol-2-yl)pentanoyl-benzyl-amino]propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O3S/c1-28-23(27)15-16-25(17-18-9-3-2-4-10-18)22(26)14-8-7-13-21-24-19-11-5-6-12-20(19)29-21/h2-6,9-12H,7-8,13-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HQOQLZVFZUBXDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
410.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CCN(CC1=CC=CC=C1)C(=O)CCCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CCN(CC1=CC=CC=C1)C(=O)CCCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.16641387

> <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  15  8
1  17  8
16  19  8
16  20  8
17  18  8
17  24  8
18  25  8
19  22  8
20  23  8
22  26  8
23  26  8
24  27  8
25  28  8
27  28  8
6  15  8
6  18  8

$$$$