24819743
  -OEChem-04192415022D

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    7.8010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24819743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAAAAAADAzBngYyxvMIFACoAyVyVACCiCAlIiAImCE+7NgNJvLEtZuEMSpkxhHK6Yec2PKO4AABAAACQADAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(p-tolyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-<I>N</I>-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-homoveratryl-N-methyl-2-(p-tolyl)cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N2O3/c1-19-9-12-21(13-10-19)25-18-23(22-7-5-6-8-24(22)29-25)28(31)30(2)16-15-20-11-14-26(32-3)27(17-20)33-4/h5-14,17-18H,15-16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
TZZOITOSVBLTCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
440.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N(C)CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N(C)CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
51.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.20999276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  16  8
10  18  8
11  13  8
11  19  8
12  14  8
13  20  8
16  21  8
17  26  8
17  27  8
18  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  25  8
26  29  8
27  30  8
28  29  8
28  30  8
5  13  8
5  14  8
8  11  8
8  12  8

$$$$