53623970
  -OEChem-05102414092D

 38 41  0     0  0  0  0  0  0999 V2000
    5.0730    0.9885    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5335    0.0069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    0.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509   -2.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -2.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -0.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558    1.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5512    3.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    3.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6 25  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53623970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAABIAAAFgB9AAAHgRAAAABrAyh3gIwx7IIFAi0ByRiRACj+KBhKjxImDw27LgNpqLksZuGOCrlwBHq6heQwBAOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-8-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(6-bromanyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13BrN2O2S/c20-14-9-12(10-16-18(14)24-7-3-6-23-16)8-13(11-21)19-22-15-4-1-2-5-17(15)25-19/h1-2,4-5,8-10H,3,6-7H2/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
PUAFUNGIQOFQFB-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
411.98811

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C(=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)Br)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C(=CC(=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3)Br)OC1

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.98811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
10  13  8
11  14  8
12  13  8
12  15  8
14  15  8
19  20  8
19  21  8
2  18  8
2  19  8
20  22  8
21  23  8
22  24  8
23  24  8
5  18  8
5  20  8

$$$$