50885561
  -OEChem-04242400102D

 39 41  0     0  0  0  0  0  0999 V2000
    6.7619   -1.4636    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.6713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    4.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -4.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 22  3  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  3  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50885561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABrAyh3gIyx7IIFAj0HyRiRACj+KBhKjxImDw27LgNpqLksZuGOCrkwBHq6heQwBAOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-ynoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-propargyloxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13BrN2O2S/c1-3-8-25-19-15(21)10-13(11-17(19)24-2)9-14(12-22)20-23-16-6-4-5-7-18(16)26-20/h1,4-7,9-11H,8H2,2H3/b14-9-

> <PUBCHEM_IUPAC_INCHIKEY>
XYWJVDXDJOLPFW-ZROIWOOFSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
423.98811

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)OCC#C

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.98811

> <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>
11  12  8
12  14  8
14  17  8
15  17  8
18  20  8
19  21  8
2  10  8
2  8  8
20  21  8
5  10  8
5  9  8
7  11  8
7  15  8
8  18  8
8  9  8
9  19  8

$$$$