59595337
  -OEChem-04192416282D

 40 42  0     0  0  0  0  0  0999 V2000
    7.2641   -1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3877    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  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
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59595337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngQyxvMMEgCgAyRiRACCgCAhIiAI2CA+7JgJJuLCkZOEcAlkwBHJ2AeQwLAOAAABAAAKQAAAAAIAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)vinyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-2-(1-ethyl-2-quinolin-1-iumyl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)vinyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO2/c1-2-20-16(12-10-14-6-3-4-8-17(14)20)13-11-15-7-5-9-18(21)19(15)22/h3-13,21H,2H2,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
CRFLALUNKXMJIL-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
292.133753817

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=C(C=CC2=CC=CC=C21)C=CC3=C(C(=CC=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(C=CC2=CC=CC=C21)/C=C/C3=C(C(=CC=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
44.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.133753817

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
12  15  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  4  8
3  5  8
4  10  8
4  7  8
5  8  8
7  12  8
7  9  8
8  9  8

$$$$