66815589
  -OEChem-05052411112D

 58 61  0     0  0  0  0  0  0999 V2000
    7.2641   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6598    0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4569    0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9803    2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1364    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5349    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4569    2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6598    2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5349    1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1364    2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278    0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248    0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 52  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66815589

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADQjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KE4dJgIYPLAkZGUIAhglADIyAcYiICOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(cyclohexylmethylamino)phenyl]-<I>N</I>-quinolin-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23)15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-11,13-14,16,18,20,26H,1-3,6-7,12,15,17H2,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YINGTUZAGKTKMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
387.231062557

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.231062557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8
21  23  8
21  25  8
22  23  8
22  24  8
22  26  8
24  27  8
26  28  8
27  29  8
28  29  8
4  24  8
4  25  8

$$$$