58470602
  -OEChem-05142413452D

 44 47  0     1  0  0  0  0  0999 V2000
    7.2764   -0.0753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3079   -2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6606   -2.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477   -0.9456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8988   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6387   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354   -1.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5154   -0.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5154    0.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108    0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523    1.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1163   -3.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58470602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAADCjB3gQwybMIEgisAyXyXACD8KBhCjhImD24ZJgKILrg0bGEYAhkhgD4yAeYkcIOkAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-oxo-2-(5-phenyl-1,3-benzothiazol-2-yl)ethyl]-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(5-phenyl-1,3-benzothiazol-2-yl)ethanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O3S/c23-19(22-10-4-7-16(22)20(24)25)12-18-21-15-11-14(8-9-17(15)26-18)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PQBMUNMIJHDAKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
366.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CC2=NC3=C(S2)C=CC(=C3)C4=CC=CC=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C(=O)CC2=NC3=C(S2)C=CC(=C3)C4=CC=CC=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
1  16  8
15  16  8
15  17  8
16  19  8
17  18  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  14  8
6  15  8
7  12  3

$$$$