70754428
  -OEChem-05082423112D

 61 64  0     0  0  0  0  0  0999 V2000
    8.1282   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0363   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163   -2.2131    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
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  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
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  6 31  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
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  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
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 11 13  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>
70754428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBngYyxvMIFACgAyRiRACCiCAhIiAImCA+7JgNZuLE8ZuUMCpkwBHK6Aew0PMOYAABQAACQADAAAKAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-3-[(4-ethyl-1-piperazinyl)methyl]-7-methylquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methylquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-3-[(4-ethylpiperazino)methyl]-7-methyl-quinoline

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

> <PUBCHEM_IUPAC_INCHIKEY>
HXXJHEMTPJAMLR-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>
CCN1CCN(CC1)CC2=C(N=C3C=C(C=CC3=C2)C)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=C(N=C3C=C(C=CC3=C2)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>
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  14  8
12  15  8
15  16  8
16  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  24  8
20  23  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
5  14  8
5  17  8

$$$$