52446297
  -OEChem-04252409052D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.4641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52446297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAiB3ggwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkQIOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-(1,3-benzothiazol-2-yl)-5-(3,4-difluorophenyl)pent-4-enoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13F2NO2S/c19-13-7-5-11(10-14(13)20)9-12(6-8-17(22)23)18-21-15-3-1-2-4-16(15)24-18/h1-5,7,9-10H,6,8H2,(H,22,23)/b12-9-

> <PUBCHEM_IUPAC_INCHIKEY>
MJCDRFVRZDIQMK-XFXZXTDPSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
345.06350616

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13F2NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=C(C=C3)F)F)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=C(C=C3)F)F)/CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.06350616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  9  8
12  13  8
12  15  8
13  16  8
14  17  8
14  18  8
15  20  8
16  21  8
17  22  8
18  23  8
20  21  8
22  24  8
23  24  8
6  13  8
6  9  8

$$$$