11689883
  -OEChem-04262412462D

 53 55  0     0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  2  0  0  0  0
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  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  1  0  0  0  0
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  9 28  2  0  0  0  0
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 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
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 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11689883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHwAQAAAADAjBHg4/yJPIFACoAzRnXACCgCAxEiAI2CA4dJiIYOLAkZGUIAholgLIyCcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-fluoro-3-[[[(6-methyl-3-pyridinyl)amino]-oxomethyl]amino]phenyl]methyl]-1-piperazinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[2-fluoranyl-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]benzyl]piperazine-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RFUBTTPMWSKEIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
401.18631781

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.18631781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
24  25  8
24  26  8
25  27  8
27  28  8
9  26  8
9  28  8

$$$$