56846687
  -OEChem-04262422322D

 46 49  0     1  0  0  0  0  0999 V2000
    8.9962    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -3.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 45  1  0  0  0  0
  2 26  1  0  0  0  0
  2 46  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  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 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgAACAAADAzBngQyxvMIEgCgAyRiRACCgCAhIiAImCA+7JgJJuLC0dOEdAlkwBHJ2AeQ0PIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[acridin-9-yl(methyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[9-acridinyl(methyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[acridin-9-yl(methyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-[acridin-9-yl(methyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[acridin-9-yl(methyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[acridin-9-yl(methyl)amino]ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O2/c1-24(13-12-15-10-11-20(25)21(26)14-15)22-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)22/h2-11,14,25-26H,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LJGSKSWGPYWVJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
344.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.152477885

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  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
4  10  8
4  11  8
5  7  8
5  8  8
7  10  8
7  14  8
8  11  8
8  15  8

$$$$