11840027
  -OEChem-05102418582D

 31 33  0     0  0  0  0  0  0999 V2000
    5.1825   -1.5094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    1.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    3.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -3.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -3.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -2.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11840027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAGgQACAAADASE2ACwD4AABgiMAqDSCAADCIAkKBBIiBkGCMgMJzamNRqCe2Cl4BUouYeI6OyOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-8-[(Z)-3-(2-thienyl)prop-2-enoyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-8-[(Z)-1-oxo-3-thiophen-2-ylprop-2-enyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-8-[(<I>Z</I>)-3-thiophen-2-ylprop-2-enoyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxidanyl-8-[(Z)-3-thiophen-2-ylprop-2-enoyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-8-[(Z)-3-(2-thienyl)acryloyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10O4S/c17-12-6-3-10-4-8-14(19)20-16(10)15(12)13(18)7-5-11-2-1-9-21-11/h1-9,17H/b7-5-

> <PUBCHEM_IUPAC_INCHIKEY>
YIEQCEHJISSTDA-ALCCZGGFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
298.02997997

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
298.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C=CC(=O)C2=C(C=CC3=C2OC(=O)C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)/C=C\C(=O)C2=C(C=CC3=C2OC(=O)C=C3)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.02997997

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  21  8
10  11  8
13  14  8
14  16  8
18  19  8
19  20  8
2  16  8
2  6  8
20  21  8
6  7  8
6  8  8
7  9  8
8  10  8
8  13  8
9  11  8

$$$$