69890966
  -OEChem-05132408082D

 46 48  0     1  0  0  0  0  0999 V2000
    2.0000    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623   -0.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.3540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2622    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    1.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7622    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    0.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    0.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    2.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545    2.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    2.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622    0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822    1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622    2.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    2.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -2.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  5  3  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  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
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69890966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgAQAAAADYzBngY+xvJIFACgAzRnRACCiCAxIiAA2CA+7JgNJuLE8ZuEMCpm0BnK6Aew0PMOoEABAgACQABAgAaEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3R)-1-(6,7-dimethoxy-3-quinolyl)-3-methyl-cyclohexanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3R)-1-(6,7-dimethoxy-3-quinolinyl)-3-methyl-1-cyclohexanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>R</I>)-1-(6,7-dimethoxyquinolin-3-yl)-3-methylcyclohexan-1-amine

> <PUBCHEM_IUPAC_NAME>
(1R,3R)-1-(6,7-dimethoxyquinolin-3-yl)-3-methylcyclohexan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3R)-1-(6,7-dimethoxyquinolin-3-yl)-3-methyl-cyclohexan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,3R)-1-(6,7-dimethoxy-3-quinolyl)-3-methyl-cyclohexyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N2O2/c1-12-5-4-6-18(19,10-12)14-7-13-8-16(21-2)17(22-3)9-15(13)20-11-14/h7-9,11-12H,4-6,10,19H2,1-3H3/t12-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYIDIWUOJXBTPI-KZULUSFZSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
300.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(C1)(C2=CN=C3C=C(C(=CC3=C2)OC)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCC[C@@](C1)(C2=CN=C3C=C(C(=CC3=C2)OC)OC)N

> <PUBCHEM_CACTVS_TPSA>
57.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  13  8
11  14  8
13  15  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  3  6
4  14  8
4  16  8
7  12  5

$$$$