4969559
  -OEChem-05052405192D

 49 51  0     1  0  0  0  0  0999 V2000
    4.6783    0.5363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1345    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -1.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  2 49  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  3  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 31  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4969559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMIEgi8ByTyTACD8KBhCjhImD04ZJgIoLLgkZGEYAhkgADoyAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O2S/c1-25(14-4-13-23)18-10-7-16(8-11-18)15-17(9-12-21(26)27)22-24-19-5-2-3-6-20(19)28-22/h2-3,5-8,10-11,15H,4,9,12,14H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XDWWLULEWPBXCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
391.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC#N)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC#N)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  19  8
10  17  8
10  18  8
15  17  8
16  18  8
19  20  8
19  23  8
20  24  8
23  26  8
24  27  8
26  27  8
5  12  8
5  20  8
7  11  1
9  15  8
9  16  8

$$$$