54792447
  -OEChem-05142409522D

 41 44  0     1  0  0  0  0  0999 V2000
    5.5443    0.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4067   -1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893    0.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667    0.3389    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7157    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698    0.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9679    1.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7957   -1.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8909    0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54792447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAADQjB3gQyybMIEgisAyXyXACD8KBhCjhImD04ZJgIILrgkZGEYAhmhgDoyAc3gAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-oxo-pyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-oxo-3-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-oxidanylidene-pyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-keto-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O3S/c1-11-2-7-15-16(8-11)25-18(20-15)12-3-5-14(6-4-12)21-10-13(19(23)24)9-17(21)22/h2-8,13H,9-10H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IDOPKUNLCNBZCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
352.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CC(CC4=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CC(CC4=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
1  19  8
11  13  8
11  14  8
13  16  8
14  17  8
15  16  8
15  17  8
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8
6  18  8
6  20  8
7  12  3

$$$$