138506238
  -OEChem-06202408572D

 45 47  0     0  0  0  0  0  0999 V2000
    3.7320    5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 28  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138506238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgIQAAAACArBliQ8wJPIEACoATV3VACCgCA3FyAI2CG4dtgIYPLBl7GUIQhglgDIyYcYCQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(6-chloro-2-pyridyl)methyl-prop-2-enoyl-amino]-N-phenyl-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(6-chloro-2-pyridinyl)methyl-(1-oxoprop-2-enyl)amino]-N-phenyl-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(6-chloropyridin-2-yl)methyl-prop-2-enoylamino]-<I>N</I>-phenylpyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-[(6-chloropyridin-2-yl)methyl-prop-2-enoylamino]-N-phenylpyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(6-chloranylpyridin-2-yl)methyl-prop-2-enoyl-amino]-N-phenyl-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[acryloyl-[(6-chloro-2-pyridyl)methyl]amino]-N-phenyl-picolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17ClN4O2/c1-2-20(27)26(14-16-9-6-10-19(22)24-16)17-11-12-18(23-13-17)21(28)25-15-7-4-3-5-8-15/h2-13H,1,14H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MHPBTJANPDDCPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
392.1040035

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N(CC1=NC(=CC=C1)Cl)C2=CN=C(C=C2)C(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N(CC1=NC(=CC=C1)Cl)C2=CN=C(C=C2)C(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
75.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.1040035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  8
11  15  8
14  15  8
16  19  8
18  23  8
18  24  8
19  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
5  12  8
5  14  8
6  10  8
6  21  8
9  11  8
9  12  8

$$$$
