66836277
  -OEChem-05102418462D

 52 54  0     0  0  0  0  0  0999 V2000
    4.0408    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   10.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    9.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    7.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   13.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    9.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    8.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    9.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    9.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    9.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    8.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    9.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   11.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   10.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   12.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   12.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926   11.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   12.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   10.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   10.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    9.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    8.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   10.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   12.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   11.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021   13.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   10.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   11.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    6.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   13.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   12.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 25  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66836277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwAQAAAADAzBng4+xvJIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLEsZuGOCrm0BnK6Afw8L8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(6,7-dimethoxy-4-quinolyl)oxy]aniline;4-fluoroaniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(6,7-dimethoxy-4-quinolinyl)oxy]aniline;4-fluoroaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoroaniline

> <PUBCHEM_IUPAC_NAME>
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoroaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoranylaniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]amine;(4-fluorophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O3.C6H6FN/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12;7-5-1-3-6(8)4-2-5/h3-10H,18H2,1-2H3;1-4H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
NGRZMRGYECEMTH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
407.16451973

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)N.C1=CC(=CC=C1N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)N.C1=CC(=CC=C1N)F

> <PUBCHEM_CACTVS_TPSA>
92.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.16451973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
12  14  8
13  14  8
15  16  8
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  16  8
5  9  8
8  10  8
8  11  8
8  9  8
9  13  8

$$$$