5310753
  -OEChem-04192416162D

 32 34  0     0  0  0  0  0  0999 V2000
    9.8744   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   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
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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  0  0  0  0  0  0  0  0  0  0
   10.4580   -1.5000    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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1200    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
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   -1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBwAAAHgAQAAAACAzBlgc8zpLIFACoAbR3RACCiCA3IiAI2KG+7NgdJvLEtbukMSpm0BnO6ce42AMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridinyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-yl-prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O3/c18-13(12-3-1-2-7-17-12)6-8-16-11-4-5-14-15(9-11)20-10-19-14/h1-9,16H,10H2/b8-6-

> <PUBCHEM_IUPAC_INCHIKEY>
ZXSKFWGDTVMHSO-VURMDHGXSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
268.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
268.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)NC=CC(=O)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)N/C=C\C(=O)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
15  17  8
17  18  8
18  19  8
19  20  8
5  15  8
5  20  8
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$