70867475
  -OEChem-05092408562D

 43 44  0     0  0  0  0  0  0999 V2000
    8.9942   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -3.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -2.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -3.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -3.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -3.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -2.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    2.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3463    3.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063    3.0188    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 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70867475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2E)-2-(7-butoxychroman-4-ylidene)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(7-butoxy-3,4-dihydro-2H-1-benzopyran-4-ylidene)acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>E</I>)-2-(7-butoxy-2,3-dihydrochromen-4-ylidene)acetate

> <PUBCHEM_IUPAC_NAME>
ethyl (2E)-2-(7-butoxy-2,3-dihydrochromen-4-ylidene)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2E)-2-(7-butoxy-2,3-dihydrochromen-4-ylidene)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-(7-butoxychroman-4-ylidene)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O4/c1-3-5-9-20-14-6-7-15-13(11-17(18)19-4-2)8-10-21-16(15)12-14/h6-7,11-12H,3-5,8-10H2,1-2H3/b13-11+

> <PUBCHEM_IUPAC_INCHIKEY>
NXFRZVHHVJGECA-ACCUITESSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
290.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC2=C(C=C1)C(=CC(=O)OCC)CCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC2=C(C=C1)/C(=C/C(=O)OCC)/CCO2

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
11  12  8
12  15  8
6  10  8
6  8  8
8  11  8

$$$$