20618441
  -OEChem-05241323272D

 43 46  0     1  0  0  0  0  0999 V2000
    4.6783    2.2842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7098   -1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.6134    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -0.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3007    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0406   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7373   -0.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4296   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173    0.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4296    1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182   -2.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20618441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAADCjB3gQwybMIEgisAyTyTACD8KBhCjhImD24ZJgKILLgkbGEYAhkgAD4yAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenyl]proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c23-20(24)17-5-3-13-22(17)15-10-7-14(8-11-15)9-12-19-21-16-4-1-2-6-18(16)25-19/h1-2,4,6-12,17H,3,5,13H2,(H,23,24)/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
PEYUASZMFWJGEA-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
350.108899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.43412

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C2=CC=C(C=C2)/C=C/C3=NC4=CC=CC=C4S3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.108899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  19  8
1  20  8
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  19  8
5  21  8
6  11  3

$$$$