53300142
  -OEChem-04252404582D

 51 54  0     1  0  0  0  0  0999 V2000
    6.5649   -3.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -1.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    0.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649   -0.7810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3467   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1468   -2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1436    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8322    2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -2.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -3.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    0.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   -3.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463    1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -2.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -1.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -2.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162    0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    0.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4247    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53300142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgAQAAAADCzhmAYwBoPABACIAiFSEAKCCAAgIAAIiIHODIgOZjKEtT+XOCjm1hGYqAe6yKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,4-dibenzyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxo-N,4-bis(phenylmethyl)-5H-1,4-benzoxazepine-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,4-dibenzyl-3-oxo-5<I>H</I>-1,4-benzoxazepine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N,4-dibenzyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylidene-N,4-bis(phenylmethyl)-5H-1,4-benzoxazepine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,4-dibenzyl-3-keto-5H-1,4-benzoxazepine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O3/c27-22-17-29-21-14-8-7-13-20(21)23(26(22)16-19-11-5-2-6-12-19)24(28)25-15-18-9-3-1-4-10-18/h1-14,23H,15-17H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XMOIZHIDVVHVMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
386.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)N(C(C2=CC=CC=C2O1)C(=O)NCC3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)N(C(C2=CC=CC=C2O1)C(=O)NCC3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
13  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  9  3
7  11  8
7  14  8

$$$$