65065793
  -OEChem-05052413312D

 38 40  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
    7.9643   -0.1249    0.0000 C   0  0  3  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
    7.7564    0.8533    0.0000 C   0  0  0  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
    6.2619    1.8238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8779   -0.5316    0.0000 C   0  0  0  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
    6.7619    2.6898    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
    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
    7.9968   -0.7440    0.0000 H   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
    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
    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
    6.8819    1.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -1.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0348    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 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  8  1  0  0  0  0
  4  9  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  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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 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>
65065793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAADSjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAc0AAAIgAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-pyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-3-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-pyrrolidine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-pyrrolidine-3-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
RLGNHDZUBQQDEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
290.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC1C(=O)O)C(C)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC1C(=O)O)C(C)C2=NC3=CC=CC=C3S2

> <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>
3

> <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
7  12  3

$$$$