65071118
  -OEChem-04252400302D

 38 40  0     1  0  0  0  0  0999 V2000
    4.6783    1.5291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    0.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -0.2462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9643   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8609    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -2.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -2.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775    0.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9257    1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443    0.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65071118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAADKjB1gQyybMIEgisASTyTACD8KBhCjhImD24ZJgKYLLgkbGUYAhkgAD4yAeYEQIMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-pyrrolidine-2-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2S/c1-10(17-9-5-8-15(17,2)14(18)19)13-16-11-6-3-4-7-12(11)20-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
VUDCZHCNGQBTDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
290.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC3(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC3(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  15  8
10  13  3
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  14  8
5  16  8
6  11  3

$$$$