59783957
  -OEChem-04242416122D

 48 51  0     0  0  0  0  0  0999 V2000
    4.5981   -0.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -2.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5193    2.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271    2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591    2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873    2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867    2.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8176    0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802    3.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111    0.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121    3.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    2.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 38  1  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59783957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzhngY+xvJIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLEsZuGOCrm0BnK6Afw8L8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(6-benzyloxy-7-methoxy-4-quinolyl)oxy]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(7-methoxy-6-phenylmethoxy-4-quinolinyl)oxy]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(7-methoxy-6-phenylmethoxyquinolin-4-yl)oxyaniline

> <PUBCHEM_IUPAC_NAME>
4-(7-methoxy-6-phenylmethoxyquinolin-4-yl)oxyaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7-methoxy-6-phenylmethoxy-quinolin-4-yl)oxyaniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(6-benzoxy-7-methoxy-4-quinolyl)oxy]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O3/c1-26-22-14-20-19(13-23(22)27-15-16-5-3-2-4-6-16)21(11-12-25-20)28-18-9-7-17(24)8-10-18/h2-14H,15,24H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KVMBGOCBZSGGQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
372.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=NC=CC(=C2C=C1OCC3=CC=CC=C3)OC4=CC=C(C=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=NC=CC(=C2C=C1OCC3=CC=CC=C3)OC4=CC=C(C=C4)N

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
11  12  8
14  16  8
15  18  8
15  19  8
17  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  27  8
23  27  8
24  25  8
24  26  8
4  16  8
4  7  8
6  10  8
6  7  8
6  9  8
7  12  8
8  11  8
8  9  8

$$$$