57345705
  -OEChem-05092405272D

 62 66  0     0  0  0  0  0  0999 V2000
    9.7120   -4.3717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    1.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138    4.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    2.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    1.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8809    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7585    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    3.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    4.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -0.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255   -0.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255    0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189    0.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    1.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -1.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567    3.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656    3.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559    4.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    3.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    1.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1803    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2130    2.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065    4.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090   -3.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -0.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    3.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    4.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -1.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -3.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 30  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  7 56  1  0  0  0  0
  8 34  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  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 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57345705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAABYAAAAAAA8YIAABYAAAAAB0AAAHwAQAAAADGzBmgw+xpPIFACoAjV3VACCiCA1IiAI2CE9bNgOJnbE9ZuHOWjm9hHY6YecyCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1'-[(3-fluorophenyl)methyl]-4-isopropyl-5-oxo-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1'-[(3-fluorophenyl)methyl]-5-oxo-4-propan-2-yl-9-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]yl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1&apos;-[(3-fluorophenyl)methyl]-5-oxo-4-propan-2-ylspiro[3<I>H</I>-1,4-benzoxazepine-2,3&apos;-azetidine]-9-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1'-[(3-fluorophenyl)methyl]-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1'-[(3-fluorophenyl)methyl]-5-oxidanylidene-4-propan-2-yl-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1'-(3-fluorobenzyl)-4-isopropyl-5-keto-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27FN4O3/c1-18(2)32-17-27(15-31(16-27)14-19-5-3-6-21(28)13-19)35-24-22(26(32)34)7-4-8-23(24)30-25(33)20-9-11-29-12-10-20/h3-13,18H,14-17H2,1-2H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
MWSSDJUQLULYER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
474.20671890

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CC2(CN(C2)CC3=CC(=CC=C3)F)OC4=C(C1=O)C=CC=C4NC(=O)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CC2(CN(C2)CC3=CC(=CC=C3)F)OC4=C(C1=O)C=CC=C4NC(=O)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.20671890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  19  8
17  22  8
18  23  8
18  24  8
19  25  8
22  26  8
23  27  8
24  28  8
25  26  8
27  29  8
28  29  8
31  32  8
31  33  8
32  34  8
33  35  8
8  34  8
8  35  8

$$$$