4237220
  -OEChem-04262401312D

 37 39  0     0  0  0  0  0  0999 V2000
    7.2641    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.4050    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  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  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 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  3  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  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>
4237220

> <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>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngQ+xvMMEgCgAzRnRACCgCAxIiAI2CA+7JgJJuLCkZOEcAlkwBHJ2AeQwNAOoAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
LLTNWOJNYPYGTH-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=CC=C(C2=CC=CC=C21)C=CC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=C(C2=CC=CC=C21)C=CC3=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>
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>
10  14  8
11  15  1
13  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  5  8
3  8  8
4  5  8
4  6  8
4  9  8
5  10  8
6  7  8
7  8  8
9  13  8

$$$$