45106920
  -OEChem-05142417572D

 37 39  0     0  0  0  0  0  0999 V2000
    3.6123    1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    0.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -1.5134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    3.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -3.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    1.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    2.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    1.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -1.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -1.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -4.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -4.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    3.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    3.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45106920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgAQAAAADAjBmAQwwINAAACoAyVyVACCAAAhAgAIiAG4dJgIYLLAkbGUIAhglgDIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-oxo-4-phenyl-3<I>H</I>-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-oxidanylidene-4-phenyl-3H-1,5-benzodiazepin-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-keto-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O2/c18-16(21)11-20-15-9-5-4-8-13(15)19-14(10-17(20)22)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WSLHSCDGFSVQTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
293.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=NC2=CC=CC=C2N(C1=O)CC(=O)N)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=NC2=CC=CC=C2N(C1=O)CC(=O)N)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.116426730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  14  8
12  17  8
12  18  8
13  15  8
14  16  8
15  16  8
17  20  8
18  21  8
20  22  8
21  22  8
6  10  8
6  13  8

$$$$