68230
  -OEChem-03292509232D

 30 32  0     0  0  0  0  0  0999 V2000
    3.9061    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -1.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -1.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    2.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    0.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQAAAADEyBmAAywILABACIAiVSUACCCAAhIgAIiAEAbMgIJiLAsZmGMAhm1AHI6QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-6<I>H</I>-pyrano[3,2-c]quinolin-5-one

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PXNMNABLQWUMCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
227.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
227.26

> <PUBCHEM_SMILES>
CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  15  8
14  16  8
15  17  8
16  17  8
3  12  8
3  13  8
5  6  8
5  8  8
6  13  8
8  12  8
8  14  8

$$$$
