70766800
  -OEChem-05062405132D

 60 63  0     1  0  0  0  0  0999 V2000
    8.9942    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4163   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  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 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70766800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADBzhngYyxvMIFACgAyRiRACCiCAhIiAImCA+7JgPJuLE8ZuFMCpkwBHa6Aew0PMOYAABQAACQADAAAKAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N2O3/c1-17-7-8-18-13-20(15-27-11-5-6-21(16-27)28-2)25(26-22(18)12-17)19-9-10-23(29-3)24(14-19)30-4/h7-10,12-14,21H,5-6,11,15-16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ODBXDCMEIJCMCZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
406.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=NC(=C(C=C2C=C1)CN3CCCC(C3)OC)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=NC(=C(C=C2C=C1)CN3CCCC(C3)OC)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.22564282

> <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>
6  1  3
12  13  8
12  14  8
14  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  13  8
5  17  8

$$$$