70739929
  -OEChem-05092404252D

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    9.8602   -2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109    2.9852    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2622    2.1488    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2327    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0418    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1679    4.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    3.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7318    1.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    1.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7773    4.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193    4.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406    2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3220    2.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7702    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5722   -4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363   -2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
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 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70739929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgAAAAAADCzBngYyxvMIFACgAyRiRACCiCAhIiAImCA+7JgNZuLE8ZuUMCpkwBHK6Aew0PMOYAABQAACQADAAAKAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl]-N,1-dimethyl-pyrrolidin-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl]-N,1-dimethyl-3-pyrrolidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-<I>N</I>,1-dimethylpyrrolidin-3-amine

> <PUBCHEM_IUPAC_NAME>
N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-N,1-dimethylpyrrolidin-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(3,4-dimethoxyphenyl)-7-methyl-quinolin-3-yl]methyl]-N,1-dimethyl-pyrrolidin-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl-methyl-(1-methylpyrrolidin-3-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O2/c1-17-6-7-18-13-20(15-28(3)21-10-11-27(2)16-21)25(26-22(18)12-17)19-8-9-23(29-4)24(14-19)30-5/h6-9,12-14,21H,10-11,15-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
BVUIFIDEHJZEQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
405.24162724

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=NC(=C(C=C2C=C1)CN(C)C3CCN(C3)C)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=NC(=C(C=C2C=C1)CN(C)C3CCN(C3)C)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.24162724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  8
13  15  8
15  16  8
16  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  24  8
20  23  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
6  4  3
5  14  8
5  18  8

$$$$