64684326
  -OEChem-05042401102D

 42 44  0     0  0  0  0  0  0999 V2000
    4.0000    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -2.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    1.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -3.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -2.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    3.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    3.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338    2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338    1.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  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 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 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64684326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgAQAAAADIjBngQ8wPLIEACoAzV3VACCgCAxEiAI2CE4dJgIYPrA0ZGUIAhglADIyAcYiICOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-aminocyclohexyl)-N-(8-quinolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-aminocyclohexyl)-N-(8-quinolinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-aminocyclohexyl)-<I>N</I>-quinolin-8-ylacetamide

> <PUBCHEM_IUPAC_NAME>
2-(1-aminocyclohexyl)-N-quinolin-8-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-azanylcyclohexyl)-N-quinolin-8-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-aminocyclohexyl)-N-(8-quinolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O/c18-17(9-2-1-3-10-17)12-15(21)20-14-8-4-6-13-7-5-11-19-16(13)14/h4-8,11H,1-3,9-10,12,18H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MKTHYWIPQJIPTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
283.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
283.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(CC(=O)NC2=CC=CC3=C2N=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(CC(=O)NC2=CC=CC3=C2N=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.168462302

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
16  19  8
17  18  8
19  20  8
20  21  8
4  14  8
4  21  8

$$$$