71492033
  -OEChem-05042415172D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3981   -3.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    2.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516    2.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    2.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71492033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl (E)-3-(7-methoxy-2-oxo-chromen-3-yl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(7-methoxy-2-oxo-1-benzopyran-3-yl)-2-propenoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl (<I>E</I>)-3-(7-methoxy-2-oxochromen-3-yl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
butyl (E)-3-(7-methoxy-2-oxochromen-3-yl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl (E)-3-(7-methoxy-2-oxidanylidene-chromen-3-yl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-keto-7-methoxy-chromen-3-yl)acrylic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O5/c1-3-4-9-21-16(18)8-6-13-10-12-5-7-14(20-2)11-15(12)22-17(13)19/h5-8,10-11H,3-4,9H2,1-2H3/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
RPWDBEAOXBMQRV-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
302.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
302.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C=CC1=CC2=C(C=C(C=C2)OC)OC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)/C=C/C1=CC2=C(C=C(C=C2)OC)OC1=O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.11542367

> <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>
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>
1  10  8
1  18  8
10  15  8
11  12  8
12  18  8
14  17  8
15  16  8
16  17  8
9  10  8
9  11  8
9  14  8

$$$$