56296388
  -OEChem-05122419032D

 54 57  0     0  0  0  0  0  0999 V2000
    6.6353   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    1.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    1.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    3.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524    2.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    2.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745    3.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    4.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    3.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6505    4.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    4.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    0.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56296388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQAAAADCjBngQywPLJkACoAyVyVACCgCAhAiAImaE4ZJgIIPLAlZGEIAhglADIyAccicCegACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1<I>H</I>-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(cyclohexylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O/c1-16-21(20-9-5-6-10-22(20)24-16)15-23(27)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17/h5-6,9-14,17,24-25H,2-4,7-8,15H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
TZCQDSMMEIPTTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
361.215412493

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.215412493

> <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>
11  12  8
11  13  8
12  18  8
13  19  8
14  15  8
14  17  8
15  21  8
15  23  8
16  18  8
16  19  8
21  25  8
23  26  8
25  27  8
26  27  8
3  17  8
3  21  8

$$$$