13870116
  -OEChem-05112407232D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    0.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   -2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6044   -0.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -0.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221   -2.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -2.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424   -2.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902   -2.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1665   -1.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13870116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAAAAAADAzBngYz9vMIFACgAyZiZACCiCkhIiAJmCA+7JiNZuLEuZuUMCpuwBvK6Cew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-(4-methyl-1-piperazinyl)quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-2-(4-methylpiperazino)quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2/c1-18-6-8-19(9-7-18)16-5-4-12-10-14(20-2)15(21-3)11-13(12)17-16/h4-5,10-11H,6-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQELKBHPLMXHBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
287.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
287.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC3=CC(=C(C=C3C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC3=CC(=C(C=C3C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.16337692

> <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>
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
12  15  8
13  14  8
13  16  8
14  15  8
14  17  8
16  18  8
17  19  8
18  19  8
5  10  8
5  13  8

$$$$