11594463
  -OEChem-04182402562D

 33 36  0     0  0  0  0  0  0999 V2000
    3.3510   -1.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    4.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -4.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    1.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -3.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    3.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -3.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    4.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  3  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11594463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQIEAAAAAAACBAAAAHgAQCAAADAyhmAIwxoLABgDIGqRSQAiCCAAhIgAIiAAGbMgIJiLCsZOGcAhm0BHI+YewwLAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethynyl-9-hydroxy-6,12-dihydro[1]benzopyrano[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_NAME>
7-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethynyl-9-oxidanyl-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11NO3/c1-2-12-14-7-10(20)4-6-16(14)19-18-13-5-3-11(21)8-17(13)22-9-15(12)18/h1,3-8,19-20H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
KEQHESMVPUELBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
289.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=C2COC3=CC(=O)C=CC3=C2NC4=C1C=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=C2COC3=CC(=O)C=CC3=C2NC4=C1C=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  15  8
13  17  8
15  18  8
17  18  8
8  11  8
8  13  8

$$$$