9612213
  -OEChem-05221303002D

 49 52  0     0  0  0  0  0  0999 V2000
    8.7992    1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -5.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    3.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -0.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    5.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992    4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    3.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992    4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992    3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    5.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    4.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    3.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    3.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3317    5.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    5.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    5.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    2.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    5.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    3.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    0.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -1.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -4.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -5.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -5.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -2.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 43  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  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
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9612213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEixQAAAHgAYAAAADAzBmAcwzoNiBACoAjVzUACSCAAhIgAaiAEu7JgdJrLEsZukMCpk3hHO6AeVwJAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxo-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxidanylidene-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-dihydro-2H-quinolin-1-yl)-4-keto-N-[(E)-piperonylideneamino]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O4/c25-20(23-22-13-15-7-8-18-19(12-15)28-14-27-18)9-10-21(26)24-11-3-5-16-4-1-2-6-17(16)24/h1-2,4,6-8,12-13H,3,5,9-11,14H2,(H,23,25)/b22-13+

> <PUBCHEM_IUPAC_INCHIKEY>
GMVFEJLHTQCVFN-LPYMAVHISA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
379.153206

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
379.40914

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)CCC(=O)NN=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)CCC(=O)N/N=C/C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
80.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.153206

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  15  8
14  17  8
15  18  8
17  18  8
21  22  8
21  24  8
22  25  8
23  24  8
23  26  8
25  26  8

$$$$