5965751
  -OEChem-04252402092D

 37 39  0     0  0  0  0  0  0999 V2000
    8.9962   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1123    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
    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
    4.6660   -0.6123    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
    6.3981    0.3877    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
    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
    4.0460   -0.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.6123    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
    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
    7.5932   -0.9223    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
    9.5331   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 36  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5965751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAyBngQyxvMMEgCgAyRiRACCgCAhIiAI2CA+7JgJJuLCkZOEcAlkwBHJ2AeQwJAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(1-methylquinolin-1-ium-2-yl)vinyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO2/c1-19-15(10-8-14-4-2-3-5-16(14)19)9-6-13-7-11-17(20)18(21)12-13/h2-12,21H,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HHIQNMQUGDFKDP-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
278.118103753

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
278.3

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

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

> <PUBCHEM_CACTVS_TPSA>
44.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.118103753

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  14  8
13  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  4  8
3  5  8
4  6  8
4  9  8
5  7  8
6  11  8
6  8  8
7  8  8
9  13  8

$$$$