57345716
  -OEChem-05072419392D

 61 65  0     0  0  0  0  0  0999 V2000
    7.0790    0.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138    3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800   -0.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    1.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -1.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    1.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8809    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731    3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7585    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344    0.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -0.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255   -0.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255    0.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189    0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    0.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -1.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656    2.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559    3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807    3.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1803    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2130    1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065    4.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090   -3.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    3.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    4.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430    0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120   -4.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -3.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 29  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  2  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  7 54  1  0  0  0  0
  8 33  2  0  0  0  0
  8 34  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 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57345716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAABYAAAAAAA8WIAABYAAAAAB8AAAHgAQAAAADGzBngQ+xpPIFACoAzV3VACCiCA1IiAI2CE9bNgOZvbE9ZuXOWjm9hHY6YecyCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O3/c1-18(2)31-17-26(15-30(16-26)14-20-6-3-4-11-28-20)34-23-21(25(31)33)7-5-8-22(23)29-24(32)19-9-12-27-13-10-19/h3-13,18H,14-17H2,1-2H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
NTGQHTODLTZIMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
457.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CC2(CN(C2)CC3=CC=CC=N3)OC4=C(C1=O)C=CC=C4NC(=O)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CC2(CN(C2)CC3=CC=CC=N3)OC4=C(C1=O)C=CC=C4NC(=O)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  21  8
17  22  8
18  23  8
21  24  8
22  25  8
23  26  8
24  25  8
26  28  8
27  28  8
30  31  8
30  32  8
31  33  8
32  34  8
6  18  8
6  27  8
8  33  8
8  34  8

$$$$