6603977
  -OEChem-10101305032D

 43 46  0     0  0  0  0  0  0999 V2000
    5.5301   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -3.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -2.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiB9AAAGgAAAAAADASgmAIwDsAABECIAqjSiAACCAAkIAAIiAEGCMgMJzaENRqCO2Cl4BUIqYfK7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-phenylbutoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-phenylbutoxy)-7-furo[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME>
4-(4-phenylbutoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-phenylbutoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-phenylbutoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
JJAWGNIQEOFURP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
334.120509

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.36522

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4

> <PUBCHEM_CACTVS_TPSA>
48.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.120509

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
11  14  8
11  17  8
12  15  8
13  18  8
13  19  8
14  15  8
16  20  8
17  21  8
18  23  8
19  24  8
2  12  8
2  20  8
21  22  8
23  25  8
24  25  8
3  14  8
3  22  8
9  10  8
9  11  8

$$$$