54635155
  -OEChem-04262416452D

 69 71  0     1  0  0  0  0  0999 V2000
   10.6334    5.8623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -5.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -2.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0180    1.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    2.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5000   -4.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -3.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7616    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    4.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655    5.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -4.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -4.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -2.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -2.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -3.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -5.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -5.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -3.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -4.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -3.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -5.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -6.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -6.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -0.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    2.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    2.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974    4.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    4.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977    5.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9038    6.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
 12  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 30  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 64  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 65  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  2  0  0  0  0
 33 67  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADTzhmA4zxoPABACIAiVSUACCCAAlIgAIiAEObMiOJjbEtZuHOWju9hPY6ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-10-9-21(12-22(23)25(33)30(4)14-24(16)35-5)29-26(34)28-20-8-6-7-19(27)11-20/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QHEXRLBURPZEOV-UAVUOLJFSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
500.24349833

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33FN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
500.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(CC1OC)C)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.24349833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  5
14  18  5
12  2  6
22  23  8
22  26  8
23  27  8
26  28  8
27  29  8
28  29  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$