25760717
  -OEChem-04262411562D

 44 46  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
    7.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.3301    0.0000 O   0  5  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
    6.7619    0.0000    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
    7.7619    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
    8.2619   -0.8660    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
    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
    9.2619   -0.8660    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
    6.7619    3.4641    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
    9.7619   -0.0000    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
    7.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4030    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
    9.5719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.4030    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
   10.3819   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -4.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25760717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIwz7IIFAisAyTyTACD+KBhKjhImD02bJgMJrLksZuGOCjkwBHo6AeY0SIOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-prop-2-enoxyphenyl)-4-pentenoate

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19NO3S/c1-2-13-25-18-9-5-3-7-15(18)14-16(11-12-20(23)24)21-22-17-8-4-6-10-19(17)26-21/h2-10,14H,1,11-13H2,(H,23,24)/p-1/b16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
OTLNHQYREIFNAA-JQIJEIRASA-M

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
364.10073961

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18NO3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC1=CC=CC=C1C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOC1=CC=CC=C1/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.10073961

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  8  8
11  14  8
11  15  8
12  13  8
12  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  23  8
19  23  8
21  22  8
5  13  8
5  8  8

$$$$