65068157
  -OEChem-05082410082D

 38 40  0     1  0  0  0  0  0999 V2000
    4.6783    2.1728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -1.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -2.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5020    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.4115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0983   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3770   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -1.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    0.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -1.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540   -0.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -0.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  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 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  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 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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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>
65068157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQACAAACCjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAeYSAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2S/c1-10(17-8-4-5-11(17)9-14(18)19)15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXIHAVLPVPYAIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
290.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC3CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCCC3CC(=O)O

> <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>
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  13  8
1  15  8
10  12  3
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  13  8
5  16  8
6  11  3

$$$$