68512610
  -OEChem-05102404272D

 66 69  0     1  0  0  0  0  0999 V2000
    6.8671    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 29  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 47  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 60  1  0  0  0  0
  7 31  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  3  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
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  2  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68512610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB0AAAHgAQAAAADCjBmgQ8wJLIEACoAjV3VACCgCAxEiAI2KG4dNgIYPLAlbGUIAhglgDIyYcYiMCOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-2-oxo-1-(3-pyridylamino)ethyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-2-oxo-1-(3-pyridinylamino)ethyl]phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-2-oxo-1-(pyridin-3-ylamino)ethyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-2-oxo-1-(pyridin-3-ylamino)ethyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-2-oxidanylidene-1-(pyridin-3-ylamino)ethyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-2-keto-1-(3-pyridylamino)ethyl]phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31N5O2/c29-24-10-4-5-11-25(24)33-26(34)17-14-20-12-15-21(16-13-20)27(31-23-9-6-18-30-19-23)28(35)32-22-7-2-1-3-8-22/h4-6,9-19,22,27,31H,1-3,7-8,29H2,(H,32,35)(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
BWHMNVZMCZLZNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
469.24777525

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)C=CC(=O)NC3=CC=CC=C3N)NC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)C=CC(=O)NC3=CC=CC=C3N)NC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.24777525

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  14  3
16  17  8
16  18  8
17  20  8
18  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  26  8
25  28  1
26  27  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
5  24  8
5  27  8

$$$$