849479
  -OEChem-04292400352D

 36 38  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
    7.3981   -1.2846    0.0000 O   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
    3.0000   -0.8054    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
    4.8000   -0.7846    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
    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
    5.6660    0.7154    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
    6.5320    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.7846    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
    7.3981   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -1.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.7891    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
    5.6660   -1.9046    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
    6.7781   -2.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -2.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
849479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAADRUAAAGgAAAAAADESAmAIyBsAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h][1]benzopyran

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene

> <PUBCHEM_IUPAC_NAME>
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-7,10H,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZVDAMFCGBFOHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
242.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2)OC)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
10  14  8
11  13  8
12  13  8
12  15  8
14  16  8
15  17  8
16  17  8
6  11  8
6  7  8
7  10  8

$$$$
