56846692
  -OEChem-05042405182D

 50 53  0     0  0  0  0  0  0999 V2000
    4.6660    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  0  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   -3.1377    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
    7.3321   -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
    6.4260   -4.6723    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
    4.6660   -2.6377    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
    3.8000   -4.1377    0.0000 C   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
    5.5321   -0.1377    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
    6.3981    0.3623    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
    2.0000   -3.1168    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
    2.0000   -4.1585    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
    7.2641    1.8623    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
    7.2641    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
    6.8196   -2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -2.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -3.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -2.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -4.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -4.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -5.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -5.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.3277    0.0000 H   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
    2.9132   -1.9830    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
    2.9132   -5.2923    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
    1.4643   -4.4706    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
    7.8010    1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 49  1  0  0  0  0
  2 26  1  0  0  0  0
  2 50  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQCAAADAzBngQwxvLIEgCgAyRiRACCgCAhIiAImKA+7JgJJuLC0dOEdAlk0BHJ2AeQwPAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O2/c25-20-12-11-15(14-21(20)26)6-5-13-23-22-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)22/h1,3,7,9,11-12,14,25-26H,2,4-6,8,10,13H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JFSBSVONJAODLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
348.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCC4=CC(=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCC4=CC(=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.183778013

> <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>
11  12  8
12  13  8
12  16  8
13  18  8
16  19  8
18  21  8
19  21  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  10  8
4  13  8
5  10  8
5  11  8

$$$$