4529140
  -OEChem-04262412102D

 47 50  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
    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
   10.7619   -2.0005    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
   11.2619   -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
   12.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.0005    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
    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
   10.9519   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.0005    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  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 47  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  3  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4529140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAiB3gAwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkcIOwAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO2S/c26-23(27)15-14-20(24-25-21-8-4-5-9-22(21)28-24)16-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LRTUFNQXBXGGRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
385.11365002

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.11365002

> <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  7  8
11  16  8
11  17  8
12  13  8
12  19  8
13  20  8
14  16  8
15  17  8
18  24  8
18  25  8
19  22  8
20  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
4  13  8
4  7  8
5  8  1
9  14  8
9  15  8

$$$$