65883008
  -OEChem-05251309242D

 42 44  0     1  0  0  0  0  0999 V2000
    5.1350    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  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 15  2  0  0  0  0
  4 17  1  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
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65883008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgAQAAAADQjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KE4dJgIYPLAkZGUIAhglADIyAcciICOgAAAAAACAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(aminomethyl)-N-(3-quinolyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(aminomethyl)-N-(3-quinolinyl)-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME>
2-(aminomethyl)-N-quinolin-3-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminomethyl)-N-quinolin-3-yl-cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(aminomethyl)-N-(3-quinolyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O/c18-10-13-6-1-3-7-15(13)17(21)20-14-9-12-5-2-4-8-16(12)19-11-14/h2,4-5,8-9,11,13,15H,1,3,6-7,10,18H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NNKRTIHBBUAOKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
283.168462

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
283.36814

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)CN)C(=O)NC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)CN)C(=O)NC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.168462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  15  8
4  17  8
5  11  3
6  12  3

$$$$