24819744
  -OEChem-05112400522D

 55 58  0     0  0  0  0  0  0999 V2000
    8.9962    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24819744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwAAAAAADAzBng4yxvMIFACoAyVyVACCiCAlIiAImCE+7NgNJvLEtZuEMSpkxhHK6Ye82POOoAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-<I>N</I>-[(4-fluorophenyl)methyl]-<I>N</I>-methylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylquinoline-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-N-(4-fluorobenzyl)-N-methyl-cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23FN2O3/c1-29(16-17-8-11-19(27)12-9-17)26(30)21-15-23(28-22-7-5-4-6-20(21)22)18-10-13-24(31-2)25(14-18)32-3/h4-15H,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PODLJCCCRYNUTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
430.16927076

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
51.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.16927076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
14  19  8
14  20  8
15  24  8
15  25  8
16  21  8
17  22  8
19  23  8
20  27  8
21  22  8
23  26  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
6  10  8
6  9  8
7  13  8
7  8  8
8  16  8
8  9  8
9  17  8

$$$$