68867275
  -OEChem-05191313462D

 56 60  0     0  0  0  0  0  0999 V2000
    8.5338    1.3248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -1.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -2.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    3.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672   -1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9079    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    3.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3708   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079    2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -4.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    4.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -1.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -0.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071   -3.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -2.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    0.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    3.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    1.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042   -1.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -3.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -1.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    3.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -4.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -3.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -4.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    0.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9298    4.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    4.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    4.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4 23  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 26  2  0  0  0  0
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 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 49  1  0  0  0  0
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 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68867275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAACx/AAAHwAIAAAADAzBng4+xvIIFACiAzRnRACSjCAxoiAY2CA+7JgNJuLE8duGvCrmyBnK6Afw8P8OoEABAgAKQABAgAIEABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(1-benzylpyrazol-4-yl)-6-fluoro-phenoxy]-6,7-dimethoxy-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-fluoro-6-[1-(phenylmethyl)-4-pyrazolyl]phenoxy]-6,7-dimethoxyquinoline

> <PUBCHEM_IUPAC_NAME>
4-[2-(1-benzylpyrazol-4-yl)-6-fluorophenoxy]-6,7-dimethoxyquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-fluoranyl-6-[1-(phenylmethyl)pyrazol-4-yl]phenoxy]-6,7-dimethoxy-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(1-benzylpyrazol-4-yl)-6-fluoro-phenoxy]-6,7-dimethoxy-quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22FN3O3/c1-32-25-13-21-23(14-26(25)33-2)29-12-11-24(21)34-27-20(9-6-10-22(27)28)19-15-30-31(17-19)16-18-7-4-3-5-8-18/h3-15,17H,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OIVUTCMRUKJEGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
455.16452

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.480283

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=CC=C3F)C4=CN(N=C4)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=CC=C3F)C4=CN(N=C4)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.16452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12  20  8
13  14  8
13  16  8
13  19  8
14  24  8
15  27  8
15  28  8
16  22  8
18  25  8
19  21  8
20  26  8
21  23  8
22  23  8
24  29  8
25  26  8
27  30  8
28  31  8
30  32  8
31  32  8
5  11  8
5  6  8
6  17  8
7  16  8
7  29  8
8  11  8
8  17  8
9  12  8
9  18  8

$$$$