7997656
  -OEChem-05082412132D

 45 47  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -3.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -0.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 45  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7997656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAiB3gQyybMIEgisAyTyTACD8KBhCjhImD04ZJgIILLgkZGEYAhkgADoyAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]pent-4-enoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2S/c1-22(2)16-10-7-14(8-11-16)13-15(9-12-19(23)24)20-21-17-5-3-4-6-18(17)25-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)/b15-13+

> <PUBCHEM_IUPAC_INCHIKEY>
NVBKHCDSULKNKR-FYWRMAATSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
352.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  13  8
1  8  8
10  15  8
10  16  8
12  17  8
12  18  8
13  14  8
13  19  8
14  20  8
15  17  8
16  18  8
19  24  8
20  25  8
24  25  8
4  14  8
4  8  8

$$$$