69797509
  -OEChem-04262421142D

 57 60  0     0  0  0  0  0  0999 V2000
    7.1962    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    3.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    4.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    3.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    2.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    5.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    2.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    4.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7518    2.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5330    2.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 51  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69797509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCAxAiAI2KE4ZNgIIPLA0ZGEIAhglADIyQcYiMCOQACAAAAAAACAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclopentene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methylphenyl)-N-[4-[2-(2-pyridinyl)ethylamino]phenyl]-1-cyclopentenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylphenyl)-<I>N</I>-[4-(2-pyridin-2-ylethylamino)phenyl]cyclopentene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]cyclopentene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]cyclopentene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclopentene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N3O/c1-19-8-10-20(11-9-19)24-6-4-7-25(24)26(30)29-23-14-12-22(13-15-23)28-18-16-21-5-2-3-17-27-21/h2-3,5,8-15,17,28H,4,6-7,16,18H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
UESGQXFSYVFKCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
397.215412493

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=C(CCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=C(CCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.215412493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
17  18  8
17  19  8
18  23  8
19  24  8
20  23  8
20  24  8
26  27  8
27  28  8
28  30  8
29  30  8
4  26  8
4  29  8

$$$$