65066509
  -OEChem-04192417482D

 35 37  0     1  0  0  0  0  0999 V2000
    4.6783    2.6285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028   -2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   -2.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.9578    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -0.6249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3551    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9938   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    0.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -0.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    0.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    1.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -2.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0138    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  7  1  0  0  0  0
  4  9  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  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  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>
65066509

> <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>
AAADceBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAADSjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAc0AAAIAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
WPLOIOWXXOBMOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCC(C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCC(C3)C(=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

$$$$