65063983
  -OEChem-05112421382D

 41 43  0     1  0  0  0  0  0999 V2000
    4.6783    2.4136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -2.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7428    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -0.3399    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7564    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6088    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4643   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    0.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    1.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -1.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    0.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5564   -0.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    0.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    1.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -2.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  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 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65063983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAADijB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAc0AAALAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S/c1-3-16(15(19)20)8-9-18(10-16)11(2)14-17-12-6-4-5-7-13(12)21-14/h4-7,11H,3,8-10H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QYWDLMJRTAEUQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CCN(C1)C(C)C2=NC3=CC=CC=C3S2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CCN(C1)C(C)C2=NC3=CC=CC=C3S2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
1  16  8
11  14  3
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  15  8
5  17  8
6  10  3

$$$$