4289057
  -OEChem-05112403052D

 57 60  0     1  0  0  0  0  0999 V2000
    4.5574    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803   -3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -3.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    2.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    2.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -2.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699   -2.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6360   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2340   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2340   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680   -4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7639   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394   -3.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364   -3.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -0.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0345   -1.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374   -1.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -3.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699   -3.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680   -1.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9651   -3.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680   -4.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2247   -3.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2247   -2.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    0.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    4.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    4.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    3.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4289057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAHgAQAAAADBThmAcyDoPABACIAiHWWAKCCAAkIgAIiIHOjMgdZjKEtT+2OSrk1hGOqYe62LKOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-1-oxo-5-isoquinolyl]oxy]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-isoquinolin-5-yl]oxypropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[1-keto-2-[2-keto-2-(piperonylamino)ethyl]-5-isoquinolyl]oxy]propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)13-22(27)25-12-16-7-8-20-21(11-16)32-14-31-20/h4-11,15H,3,12-14H2,1-2H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NFBXJAYFPJYHPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
452.15835111

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.15835111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
10  15  8
11  13  8
11  19  8
14  21  8
15  16  8
18  25  8
18  27  8
19  22  8
21  22  8
23  30  3
24  25  8
24  26  8
26  28  8
27  28  8
8  13  8
8  16  8

$$$$