54635597
  -OEChem-04252406032D

 72 74  0     1  0  0  0  0  0999 V2000
   12.3150    5.2908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8393    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9545   -3.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5714    2.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1225   -3.6244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0476   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5752    3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    3.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4470    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    4.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5829    5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1643   -0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1071    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5853    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  6  0  0  0
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 14 19  1  6  0  0  0
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 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
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 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
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 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 66  1  0  0  0  0
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 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
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 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
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 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADTzhmA4zxoPABACIAiVSUACCCAAlIgAIiAEObMiOJjbEtZuHOWju9hPY6ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-fluorophenyl)-3-[(4<I>R</I>,7<I>S</I>,8<I>R</I>)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

> <PUBCHEM_IUPAC_NAME>
1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-fluorophenyl)-3-[(4R,7S,8R)-11-keto-8-methoxy-4,7,10-trimethyl-5-propionyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-13-21(10-11-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NFPCXQDBUNBNEO-RHGYRFJNSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
514.25914839

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35FN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
514.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CC(C(CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OCC1C)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.25914839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  16  6
14  19  6
12  2  6
23  24  8
23  27  8
24  28  8
27  29  8
28  30  8
29  30  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$