51120147
  -OEChem-05112402272D

 43 46  0     0  0  0  0  0  0999 V2000
    7.7080    0.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    2.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    1.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194   -1.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3835   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -3.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    1.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    2.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -2.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134   -1.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197   -2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    3.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51120147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABIAAAFgB9AAAHgQACAAADAyh3gIwz7IIFgisAyTyTACD+KBhKjhImD027JgNJrLksZuGeCrlwBHq6Ae0wDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-6-yl)but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO4S/c22-18(23)12-14(20-21-15-6-1-2-8-17(15)26-20)11-13-5-3-7-16-19(13)25-10-4-9-24-16/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)/b14-11-

> <PUBCHEM_IUPAC_INCHIKEY>
DLMMKYFTTDAUJP-KAMYIIQDSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
367.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=CC=CC(=C2OC1)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=CC=CC(=C2OC1)/C=C(/CC(=O)O)\C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.08782920

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  17  8
1  20  8
12  16  8
15  19  8
16  19  8
20  21  8
20  22  8
21  23  8
22  25  8
23  26  8
25  26  8
6  17  8
6  21  8
8  12  8
8  9  8
9  15  8

$$$$