68744478
  -OEChem-04232417592D

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M  END
> <PUBCHEM_COMPOUND_CID>
68744478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEix9AAAHgAAAAAADSzBngc+zvMIFACgAzRnRACCiCAxIiAI2CA+7JgdJuLEsZukMCpmwBnO6Aew0PMOgEABAgACQAAQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(6-methoxy-4-quinolyl)ethyl]cyclohexyl]-N-methyl-1,3-benzodioxol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(6-methoxy-4-quinolinyl)ethyl]cyclohexyl]-N-methyl-1,3-benzodioxol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]-<I>N</I>-methyl-1,3-benzodioxol-5-amine

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]-N-methyl-1,3-benzodioxol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]-N-methyl-1,3-benzodioxol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzodioxol-5-yl-[4-[2-(6-methoxy-4-quinolyl)ethyl]cyclohexyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N2O3/c1-28(21-9-12-25-26(15-21)31-17-30-25)20-7-4-18(5-8-20)3-6-19-13-14-27-24-11-10-22(29-2)16-23(19)24/h9-16,18,20H,3-8,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IHYLOJDOQRKKDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
418.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCC(CC1)CCC2=C3C=C(C=CC3=NC=C2)OC)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCC(CC1)CCC2=C3C=C(C=CC3=NC=C2)OC)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  17  8
14  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  23  8
19  25  8
20  26  8
21  24  8
22  24  8
23  27  8
25  28  8
27  30  8
28  30  8
5  23  8
5  26  8

$$$$