65979872
  -OEChem-04262417502D

 35 37  0     1  0  0  0  0  0999 V2000
    4.6783    2.9997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -2.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7163   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3290    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -0.2537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9643    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -0.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    0.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -0.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    1.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -1.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -3.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3850    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 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  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 10  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 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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 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>
65979872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQwybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAe8EQIKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(1,3-benzothiazol-2-ylmethyl)-3-pyrrolidinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c17-14(18)7-10-5-6-16(8-10)9-13-15-11-3-1-2-4-12(11)19-13/h1-4,10H,5-9H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
KCDIGNPMGDBEBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1CC(=O)O)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC1CC(=O)O)CC2=NC3=CC=CC=C3S2

> <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>
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  12  8
1  14  8
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  10  3

$$$$