63042317
  -OEChem-05142420492D

 39 41  0     1  0  0  0  0  0999 V2000
    3.4030    0.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.4573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -3.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    3.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63042317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgAQAAAADSjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KE4dJgIYPLAkZGUIAhglADIyAcciICOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-N-(8-quinolyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-(8-quinolinyl)-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-<I>N</I>-quinolin-8-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-amino-N-quinolin-8-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-quinolin-8-yl-cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-N-(8-quinolyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O/c17-13-7-1-5-12(10-13)16(20)19-14-8-2-4-11-6-3-9-18-15(11)14/h2-4,6,8-9,12-13H,1,5,7,10,17H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
LGIUFJSEBFONOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
269.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
269.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CC(C1)N)C(=O)NC2=CC=CC3=C2N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CC(C1)N)C(=O)NC2=CC=CC3=C2N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
15  18  8
16  17  8
18  19  8
19  20  8
6  2  3
4  13  8
4  20  8
5  11  3

$$$$