44825345
  -OEChem-05122414052D

 55 58  0     0  0  0  0  0  0999 V2000
    7.9164    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9164    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.8660    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
    8.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    0.3660    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
    8.0000   -1.7320    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
    8.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.5981    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
    5.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -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
    4.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8100    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 52  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 23  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADAyB3gIyz7LIFgisAyXyXACD+KBlKjhImD02bNgMJrLktZuEcShk1BHo6YeY3QLOIAAAQAAAAQBAAACAAAACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]-4-pentenoic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O4S/c1-32-21-12-9-18(10-13-21)25(31)27-20-6-4-5-17(16-20)15-19(11-14-24(29)30)26-28-22-7-2-3-8-23(22)33-26/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,31)(H,29,30)/b19-15-

> <PUBCHEM_IUPAC_INCHIKEY>
VOYVZKMRCLUBFD-CYVLTUHYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
458.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)/C=C(/CCC(=O)O)\C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  10  8
1  14  8
13  16  8
13  18  8
14  15  8
14  20  8
15  21  8
16  17  8
17  19  8
18  22  8
19  22  8
20  24  8
21  25  8
24  25  8
27  28  8
27  29  8
28  31  8
29  32  8
30  31  8
30  32  8
6  10  8
6  15  8

$$$$