2977478
  -OEChem-05062420502D

 49 52  0     1  0  0  0  0  0999 V2000
    8.0622    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  2  0  0  0  0
  6 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2977478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgIQCAAADC7hniY+xvLIFgCgAzRnRASCiCAxdyAI2KA/fpgOZuLXs5uWeCjm0BHY+AeQ0PMOYCABYAILEADAQALABBYgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-7-[(4-ethoxyphenyl)-(3-pyridylamino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-7-[(4-ethoxyphenyl)-(3-pyridinylamino)methyl]-8-quinolinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_NAME>
5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-7-[p-phenetyl-(3-pyridylamino)methyl]quinolin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RDJCCPWITAIICC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
405.1244046

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
67.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.1244046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  12  8
11  16  8
12  13  8
13  16  8
13  21  8
14  18  8
15  19  8
17  22  8
17  23  8
18  20  8
19  20  8
21  24  8
22  26  8
24  25  8
26  28  8
7  4  3
5  12  8
5  25  8
6  23  8
6  28  8
8  10  8
8  11  8
9  14  8
9  15  8

$$$$