2361
  -OEChem-04192416452D

 33 36  0     0  0  0  0  0  0999 V2000
    5.5022   -1.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    2.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    0.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418    3.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    2.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -2.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBVAAAGgAAAAAADASAmAAwBsAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqQeIyPCOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenylbenzo[f]chromen-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-1-benzo[f][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenylbenzo[f]chromen-1-one

> <PUBCHEM_IUPAC_NAME>
3-phenylbenzo[f]chromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenylbenzo[f]chromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylbenzo[f]chromen-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

> <PUBCHEM_IUPAC_INCHIKEY>
OUGIDAPQYNCXRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
272.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.083729621

> <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>
0

> <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  5  8
1  8  8
11  15  8
13  16  8
14  17  8
14  18  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
3  4  8
3  5  8
3  7  8
4  11  8
4  6  8
5  9  8
6  10  8
6  13  8
7  12  8
8  12  8
9  10  8

$$$$