68830064
  -OEChem-05102422112D

 43 45  0     0  0  0  0  0  0999 V2000
    5.4804    0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131    0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    1.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    2.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    3.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    3.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    4.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    4.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68830064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBngY+xvIIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLEsZuGOCrmwBnK6Afw8L8OIEABAgAKQABAgAIEABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[2-[(<I>Z</I>)-prop-1-enyl]phenoxy]quinoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[2-[(Z)-prop-1-enyl]phenoxy]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO3/c1-4-7-14-8-5-6-9-17(14)24-18-10-11-21-16-13-20(23-3)19(22-2)12-15(16)18/h4-13H,1-3H3/b7-4-

> <PUBCHEM_IUPAC_INCHIKEY>
MESLZWOAKCYECS-DAXSKMNVSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
321.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC=CC=C1OC2=C3C=C(C(=CC3=NC=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\C1=CC=CC=C1OC2=C3C=C(C(=CC3=NC=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
12  15  8
13  14  8
13  16  8
14  17  8
16  18  8
17  20  8
18  20  8
4  15  8
4  6  8
5  6  8
5  7  8
5  8  8
6  10  8
7  12  8
8  9  8
9  11  8

$$$$