65056237
  -OEChem-05082416482D

 35 37  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    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165    1.4480    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
    8.4255    0.4969    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
    6.7619    1.5904    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
    7.5342    0.3326    0.0000 H   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
    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
    9.8185    0.7498    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 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  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 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65056237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAACCjB1gQyybMIEgisASTyTACD8KBhCjhImD24ZJgKYLLgkbGUYAhkgAD4yAeYEQIAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c1-9(16-8-4-6-11(16)14(17)18)13-15-10-5-2-3-7-12(10)19-13/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZPZJQZXGOGGQRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC3C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC3C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
1  14  8
10  13  3
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  12  8
5  15  8
6  11  3

$$$$