67603173
  -OEChem-04242421042D

 44 46  0     1  0  0  0  0  0999 V2000
    2.8660   -0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.0074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3580    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    3.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    2.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    2.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481    3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    2.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  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
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67603173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADQzBngY+xvIIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLEsZuEMCpmwBnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-(1-phenylpropyl)quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-(1-phenylpropyl)quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-(1-phenylpropyl)quinoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-(1-phenylpropyl)quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-(1-phenylpropyl)quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-(1-phenylpropyl)quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO2/c1-4-15(14-8-6-5-7-9-14)16-10-11-21-18-13-20(23-3)19(22-2)12-17(16)18/h5-13,15H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZZRBIPVKHWGWIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
307.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)C2=C3C=C(C(=CC3=NC=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)C2=C3C=C(C(=CC3=NC=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
31.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
12  16  8
13  19  8
14  20  8
15  18  8
16  18  8
19  21  8
20  21  8
3  17  8
3  9  8
4  6  3
5  10  8
5  8  8
7  13  8
7  14  8
8  12  8
8  9  8
9  15  8

$$$$