72859093
  -OEChem-04262405422D

 50 53  0     0  0  0  0  0  0999 V2000
    3.8000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72859093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBwAAAHgAQAAAADCjBngQ8wJPIEACoAzV3VACCgCAxAiAI2CE4ZNgIYPLAlZGUIAhglgDIyYcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-2-oxo-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-2-oxo-N-(2-pyridinylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-2-oxo-<I>N</I>-(pyridin-2-ylmethyl)-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-oxidanylidene-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-2-keto-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O2/c26-21-14-19(18-11-4-5-12-20(18)24-21)22(27)25(17-9-2-1-3-10-17)15-16-8-6-7-13-23-16/h4-8,11-14,17H,1-3,9-10,15H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XSALCDNTDAWFDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
361.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N(CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N(CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  16  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  23  8
19  22  8
20  25  8
22  26  8
23  27  8
24  27  8
25  26  8
4  15  8
4  24  8
5  19  8
5  21  8

$$$$