70388591
  -OEChem-04242422112D

 50 49  0     0  0  0  0  0  0999 V2000
    4.8796    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   10.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    9.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    9.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.9235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7456    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197   10.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997   11.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6317    8.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4787    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    8.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 50  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  3  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
70388591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADAThmAYyBoLARgCJAiFSEQCCCAAgIAAIiIAOiMgNNyKEsRqEcCIl1hWKqYeg4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;nitric acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide;nitric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;nitric acid

> <PUBCHEM_IUPAC_NAME>
N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;nitric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nitric acid;N-(4-oxidanylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)acrylamide;nitric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23NO5.HNO3/c1-20-13-10-12(11-14(21-2)16(13)22-3)6-7-15(19)17-8-4-5-9-18;2-1(3)4/h6-7,10-11,18H,4-5,8-9H2,1-3H3,(H,17,19);(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
NORCKHWOFFPDOH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
372.15326573

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
372.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCCO.[N+](=O)(O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCCO.[N+](=O)(O)[O-]

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.15326573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  20  8
15  21  8
17  18  8
17  19  8
18  20  8
19  21  8
22  23  1

$$$$