69911164
  -OEChem-04162414452D

 48 49  0     1  0  0  0  0  0999 V2000
   10.0021    5.8700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5991    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    8.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 10  2  0  0  0  0
  7  3  1  1  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  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 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  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 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  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 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69911164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADCjBmgQ8wJLIEACoAjV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-phenyl-N-[5-[(E)-2-(4-pyridyl)vinyl]-3-pyridyl]propanamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-phenyl-N-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]propanamide;hydrochloride

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

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-phenyl-N-[5-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl]propanamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-phenyl-N-[5-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl]propanamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-phenyl-N-[5-[(E)-2-(4-pyridyl)vinyl]-3-pyridyl]propionamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O.ClH/c22-20(13-17-4-2-1-3-5-17)21(26)25-19-12-18(14-24-15-19)7-6-16-8-10-23-11-9-16;/h1-12,14-15,20H,13,22H2,(H,25,26);1H/b7-6+;/t20-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMKCKNFNRZNWTI-AQGMIPRASA-N

> <PUBCHEM_EXACT_MASS>
380.1403890

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
380.9

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

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.1403890

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <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
23  24  8
23  25  8
24  26  8
25  27  8
7  3  5
5  19  8
5  20  8
6  26  8
6  27  8
9  11  8
9  12  8

$$$$