71731823
  -OEChem-09272320532D

 49 52  0     1  0  0  0  0  0999 V2000
    2.0000    2.1835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520   -0.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448   -1.6512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -2.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -2.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    1.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    3.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070   -1.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    1.2465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4377    0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696    0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -2.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    1.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    0.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    0.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -2.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -2.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0386    0.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -3.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223   -3.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987    3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 30  3  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  2  0  0  0  0
 22 38  1  0  0  0  0
 23 28  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71731823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHwAYAAAADBzhng4/tpNIFAC6Bzd3dASyjCk14CAY2CE/TNiO5vLE9duXvSjkzhPY6a+62KOOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(16<I>R</I>)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.0<SUP>2,6</SUP>.0<SUP>10,15</SUP>]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(16R)-19-azanyl-13-fluoranyl-4,8,16-trimethyl-9-oxidanylidene-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(16R)-19-amino-13-fluoro-9-keto-4,8,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIXWYSCJSQVBQM-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
406.15535203

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19FN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.15535203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  18  8
13  21  6
14  15  8
14  22  8
15  23  8
16  20  8
16  25  8
19  20  8
19  26  8
22  27  8
23  28  8
27  28  8
5  18  8
5  6  8
6  11  8
7  25  8
7  26  8

$$$$