56840773
  -OEChem-05042422342D

 49 52  0     1  0  0  0  0  0999 V2000
    8.1301    3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6377    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -4.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -5.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -4.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 48  1  0  0  0  0
  2 27  1  0  0  0  0
  2 49  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 37  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 26  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgAACAAADAzBngQyxvMIEgCgAyRiRACCgCAhIiAImCA+7JgJJuLC0dOEdAlkwBHJ2AeQwPAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[acridin-9-yl(methyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[9-acridinyl(methyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[acridin-9-yl(methyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[3-[acridin-9-yl(methyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[acridin-9-yl(methyl)amino]propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[acridin-9-yl(methyl)amino]propyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O2/c1-25(14-6-7-16-12-13-21(26)22(27)15-16)23-17-8-2-4-10-19(17)24-20-11-5-3-9-18(20)23/h2-5,8-13,15,26-27H,6-7,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BUXNGIDCNDEYDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
358.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
10  16  8
11  17  8
12  18  8
14  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  26  8
21  23  8
22  24  8
25  27  8
26  27  8
4  11  8
4  12  8
6  10  8
6  9  8
9  11  8
9  15  8

$$$$