439877
  -OEChem-01241909292D

 36 36  0     0  0  0  0  0  0999 V2000
    7.7331    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoLAAgCIAiFSEACCAAAgIAAIiIAOiMgJJiKCkRKEcAEk1hGJmYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME>
~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
~{N}-(4-azanylbutyl)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
KTZNZCYTXQYEHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
250.132

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.298

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)NCCCCN)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C=CC(=O)NCCCCN)O)O

> <PUBCHEM_CACTVS_TPSA>
95.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  13  1
14  16  8
15  17  8
16  18  8
17  18  8

$$$$
