23724194
  -OEChem-05052409382D

 45 47  0     0  0  0  0  0  0999 V2000
    3.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    9.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    6.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    6.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    8.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    7.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    9.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    5.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   10.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    8.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   10.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 24  1  0  0  0  0
  2 43  1  0  0  0  0
  3 26  1  0  0  0  0
  3 44  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724194

> <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/AAAHgAQCAAADAzBngQwxvLIEgCgAyRiRACCgCAhIiAImKA+7JgJJuLC0dOEdAlk0BHJ2AeQ0PIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(9-acridinylamino)ethyl]benzene-1,2-diol;hydrochloride

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

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

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

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

> <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=N2)NCCC4=CC(=C(C=C4)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC4=CC(=C(C=C4)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
65.4

> <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>
11  16  8
12  17  8
13  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  22  8
21  23  8
24  26  8
25  26  8
5  11  8
5  12  8
6  8  8
6  9  8
8  11  8
8  14  8
9  12  8
9  15  8

$$$$