53319048
  -OEChem-05042401102D

 79 82  0     0  0  0  0  0  0999 V2000
   11.5942    6.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    7.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -7.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -5.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000   -7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9061   -7.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53319048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzBngYyxvLIFACgAyRiRACCiCAhIiAImKA+7JgNJuLE8duENCpk0BHK6Aew0NIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-<I>N</I>&apos;-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

> <PUBCHEM_IUPAC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)nonane-1,9-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4-tetrahydroacridin-9-yl-[9-(veratrylamino)nonyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H43N3O2/c1-35-29-19-18-24(22-30(29)36-2)23-32-20-12-6-4-3-5-7-13-21-33-31-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)31/h8,10,14,16,18-19,22,32H,3-7,9,11-13,15,17,20-21,23H2,1-2H3,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
LNAFGKFDIACGSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
489.33552762

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CNCCCCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CNCCCCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)OC

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.33552762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
12  15  8
15  20  8
15  23  8
20  24  8
23  26  8
24  27  8
26  27  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
4  11  8
4  20  8
6  11  8
6  12  8

$$$$