397574
  -OEChem-04252400482D

 31 34  0     0  0  0  0  0  0999 V2000
    4.6660   -2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    1.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -1.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930    1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  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 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
397574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFiB8AAAHgAAAAAADAzBngQ8zrMMHACoAzT3TACCiCAxIiAI2CE+bNgMJvLEtZuGOijkwBHI6Ye82eOeAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-indolizin-2-ylchromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-indolizinyl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-indolizin-2-ylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-indolizin-2-ylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-indolizin-2-ylchromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-indolizin-2-ylcoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11NO2/c19-17-15(10-12-5-1-2-7-16(12)20-17)13-9-14-6-3-4-8-18(14)11-13/h1-11H

> <PUBCHEM_IUPAC_INCHIKEY>
XFCXTAUASKZNKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
261.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
261.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CN4C=CC=CC4=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CN4C=CC=CC4=C3

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.078978594

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

$$$$