56403012
  -OEChem-04252422502D

 46 48  0     0  0  0  0  0  0999 V2000
    6.9164    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.7320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -4.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5826    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 28  1  0  0  0  0
  4 46  1  0  0  0  0
  5 28  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 27  3  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 39  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  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
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56403012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyl3gKwz7IIFgi8ByTyTACD+KBhKjhImDw2bJgMpqLksZuGOCjkwBHo6A+QwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]vinyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]thio]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]ethenyl]sulfanylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[3-(3-cyanopropoxy)phenyl]vinyl]thio]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N2O3S2/c22-10-3-4-11-26-16-7-5-6-15(12-16)13-19(27-14-20(24)25)21-23-17-8-1-2-9-18(17)28-21/h1-2,5-9,12-13H,3-4,11,14H2,(H,24,25)/b19-13+

> <PUBCHEM_IUPAC_INCHIKEY>
ZAPPUTQAQZBXLX-CPNJWEJPSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
410.07588479

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)OCCCC#N)SCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCCCC#N)/SCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.07588479

> <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>
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  12  8
1  14  8
11  16  8
11  19  8
14  15  8
14  22  8
15  23  8
18  20  8
19  20  8
22  24  8
23  25  8
24  25  8
6  12  8
6  15  8
8  16  8
8  18  8

$$$$