5389102
  -OEChem-04252423312D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgQQCAAADAyB2AAyx4LAAgiIAqRSQACCAAAlKhAIiBkGbMgIJjLilZOEcQhm0Bno2ceY2IOOAAAAAgAEAAAAAAAEAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[1-(3-hydroxyanilino)ethylidene]benzothiophen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[1-(3-hydroxyanilino)ethylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[1-[(3-hydroxyphenyl)amino]ethylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-[1-(3-hydroxyanilino)ethylidene]benzothiophen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO2S/c1-10(17-11-5-4-6-12(18)9-11)16-15(19)13-7-2-3-8-14(13)20-16/h2-9,17-18H,1H3/b16-10-

> <PUBCHEM_IUPAC_INCHIKEY>
UCKLWJOYMDIJSJ-YBEGLDIGSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
283.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
283.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(=O)C2=CC=CC=C2S1)NC3=CC(=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/1\C(=O)C2=CC=CC=C2S1)/NC3=CC(=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  14  8
11  16  8
11  17  8
12  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
6  10  8
6  7  8
7  12  8

$$$$