7515971
  -OEChem-04252413292D

 49 52  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    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
    8.2619   -0.8660    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
    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
    6.7619    0.0000    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
    6.2619    0.8660    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
    3.7320   -1.3660    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
    2.8660   -1.8660    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
    2.0000   -0.3660    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
   11.3695   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.3291    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
    7.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.4675    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
    2.8660   -2.4860    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
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7515971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAjh3gYwybMIFAisAyTyTACD8KBhCjhImD04ZJgKILLgkZGHIAhkgAD4yAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholinophenyl)pent-4-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(4-morpholinyl)phenyl]-4-pentenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-ylphenyl)pent-4-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-ylphenyl)pent-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-ylphenyl)pent-4-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholinophenyl)pent-4-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O3S/c25-21(26)10-7-17(22-23-19-3-1-2-4-20(19)28-22)15-16-5-8-18(9-6-16)24-11-13-27-14-12-24/h1-6,8-9,15H,7,10-14H2,(H,25,26)/p-1/b17-15+

> <PUBCHEM_IUPAC_INCHIKEY>
UWKSDRKFNGVQJG-BMRADRMJSA-M

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
393.12728871

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N2O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C=C(CCC(=O)[O-])C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)/C=C(\CCC(=O)[O-])/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.12728871

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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  20  8
1  22  8
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
22  23  8
22  24  8
23  25  8
24  27  8
25  28  8
27  28  8
6  20  8
6  23  8

$$$$