70232653
  -OEChem-04192404232D

 58 60  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 43  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  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
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70232653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABwAAAHgAQAAAADSjBngQ+gJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIIPLAlZGEIQhglgDIyYcYiMCOQAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-(2-pyridyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-(2-pyridinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(propylamino)ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-pyridin-2-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-(2-pyridyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O/c1-2-15-24-17-14-18-6-12-21(13-7-18)26-23(27)20-10-8-19(9-11-20)22-5-3-4-16-25-22/h3-5,8-11,16,18,21,24H,2,6-7,12-15,17H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MZXHJTJBBSQCJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
365.246712621

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNCCC1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNCCC1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.246712621

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
24  25  8
25  27  8
26  27  8
4  23  8
4  26  8

$$$$