69911193
  -OEChem-05102407062D

 49 51  0     1  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  7  2  1  6  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  3  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69911193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADCjBmgQ8wJLIEACoAjV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-4-phenyl-<I>N</I>-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]butanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O/c23-21(9-8-17-4-2-1-3-5-17)22(27)26-20-14-19(15-25-16-20)7-6-18-10-12-24-13-11-18/h1-7,10-16,21H,8-9,23H2,(H,26,27)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BCJKRIDBZYPQBN-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
358.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC[C@@H](C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  14  8
12  15  8
13  16  8
13  19  8
14  17  8
15  17  8
16  18  8
18  20  8
7  2  6
21  22  1
23  24  8
23  25  8
24  26  8
25  27  8
4  19  8
4  20  8
5  26  8
5  27  8
9  11  8
9  12  8

$$$$