53464134
  -OEChem-05102419102D

 45 47  0     0  0  0  0  0  0999 V2000
   10.0986    3.9786    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    4.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    5.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    5.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    6.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    5.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    8.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    6.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  2 44  1  0  0  0  0
  3 26  1  0  0  0  0
  3 45  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53464134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgAQCAAADAzBngQwxvLJkgCgAyRiRACCgCAhIiAImaA+7JgJJuLC0dOEdAlk0BHJ2AeQ0PIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(9-acridin-10-iumylamino)ethyl]benzene-1,2-diol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol;chloride

> <PUBCHEM_IUPAC_NAME>
4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(acridin-10-ium-9-ylamino)ethyl]pyrocatechol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
MDVWCFHFBAZYEF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
366.1135055

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NCCC4=CC(=C(C=C4)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NCCC4=CC(=C(C=C4)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.1135055

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
13  18  8
14  19  8
15  22  8
15  23  8
16  20  8
17  21  8
18  20  8
19  21  8
22  24  8
23  25  8
24  26  8
25  26  8
5  10  8
5  9  8
6  7  8
6  8  8
7  13  8
7  9  8
8  10  8
8  14  8
9  16  8

$$$$