3025
 OpenBabel05082101102D

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.3981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 54  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3025

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
387

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQAAAADAjhngYyxPPIFACoAyVyVACCiCAlIiAImKE+bNgMZvLEtZueOSjk1hHI6Ye+2OGOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-butoxy-<I>N</I>-[2-(diethylamino)ethyl]quinoline-4-carboxamide

>  <PUBCHEM_IUPAC_NAME>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butoxy-N-[2-(diethylamino)ethyl]cinchoninamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

>  <PUBCHEM_IUPAC_INCHIKEY>
PUFQVTATUTYEAL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.4

>  <PUBCHEM_EXACT_MASS>
343.225977

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H29N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
343.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC

>  <PUBCHEM_CACTVS_TPSA>
54.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.225977

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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
10  16  8
13  15  8
13  21  8
15  22  8
16  18  8
21  23  8
22  24  8
23  24  8
5  15  8
5  18  8

$$$$
