3366712
  -OEChem-05112413142D

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    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 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
    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
    7.7619   -2.0005    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
    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
   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
    5.2619   -1.1345    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
    6.2619    0.5976    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
    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
    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
   10.4519   -2.5375    0.0000 H   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
    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
   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
    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
    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
    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
    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 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 46  1  0  0  0  0
  3 23  2  0  0  0  0
  4 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  3  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3366712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADQiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkcIOwAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-isopropylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-p-cumenyl-pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO2S/c1-14(2)16-9-7-15(8-10-16)13-17(11-12-20(23)24)21-22-18-5-3-4-6-19(18)25-21/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HEAVSJORJQNFEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
351.12930009

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.5

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.12930009

> <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>
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  15  8
1  19  8
11  16  8
12  17  8
19  20  8
19  21  8
20  22  8
21  24  8
22  25  8
24  25  8
4  15  8
4  20  8
6  11  8
6  12  8
7  10  1
9  16  8
9  17  8

$$$$