70766956
  -OEChem-04262421302D

 61 64  0     1  0  0  0  0  0999 V2000
    8.1282   -4.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.4542    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    3.6448    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857    2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    4.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -4.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    1.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    4.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    3.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    0.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    4.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    5.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375    4.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3042   -4.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2632   -2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163   -2.0089    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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  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
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
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 11 41  1  0  0  0  0
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 12 15  1  0  0  0  0
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 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
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 28 54  1  0  0  0  0
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 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
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 30 60  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70766956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAACx9AAAHgAAAAAADAzBngYyxvMIFACgAyRiRACCiCAhIiAImCA+7JgNZuLE8ZuUMCpkwBHK6Aew0PMOYAABQAACQADAAAKAAASAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HAHNUMUQHPTMLP-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)CN3CCCN(CC3)C)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=NC(=C(C=C2C=C1)CN3CCCN(CC3)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  23  8
19  24  8
20  22  8
21  25  8
22  24  8
23  26  8
25  27  8
26  27  8
5  14  8
5  17  8

$$$$