68838585
  -OEChem-04232402232D

 57 61  0     0  0  0  0  0  0999 V2000
    5.4573    0.7323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    2.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6416    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6531    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902    3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3504    3.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3388    4.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6069    4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671    5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -1.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    2.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1936    0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7626    2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8909    3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    3.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721    5.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664    5.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    5.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
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 28 31  2  0  0  0  0
 28 32  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
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 35  2  0  0  0  0
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 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68838585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHwAAAAAADAzBng4+xvIIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLEsZuGOCrmwBnK6Afw8P8OoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-fluoro-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethoxy-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-fluoro-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethoxyquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-fluoro-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethoxyquinoline

> <PUBCHEM_IUPAC_NAME>
4-[2-fluoro-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethoxyquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-fluoranyl-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethoxy-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-fluoro-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethoxy-quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22FNO4/c1-32-28-17-23-25(18-29(28)33-2)31-15-14-26(23)35-27-13-10-20(16-24(27)30)19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PKRABCJOENMWLW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
467.15328635

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)OC5=CC=CC=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)OC5=CC=CC=C5)F

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.15328635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  17  8
10  18  8
11  14  8
12  22  8
12  23  8
13  20  8
13  21  8
14  16  8
15  16  8
17  20  8
18  21  8
19  24  8
22  26  8
23  27  8
25  26  8
25  27  8
28  31  8
28  32  8
31  33  8
32  34  8
33  35  8
34  35  8
6  24  8
6  8  8
7  11  8
7  8  8
7  9  8
8  15  8
9  19  8

$$$$