22224700
  -OEChem-05062417382D

 39 42  0     0  0  0  0  0  0999 V2000
    3.6164   -2.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    2.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    1.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -0.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986    0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -1.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -0.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308   -0.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369   -1.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5304    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22224700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAABAAAAAAB0AAAHgQQAAAADAyF2ACwwYLAAAisA6VyVACDAIAlChBIiBkwdNgIYLLglZGUIQhglADoyYccicCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-benzoyl-4-(2-thienyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-benzoyl-4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-benzoyl-4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
8-benzoyl-4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(phenylcarbonyl)-4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-benzoyl-4-(2-thienyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2O2S/c23-19-12-17(18-7-4-10-25-18)21-15-9-8-14(11-16(15)22-19)20(24)13-5-2-1-3-6-13/h1-11H,12H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ULIUBAQSVYVOTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
346.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=NC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)NC1=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=NC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)NC1=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  15  8
1  22  8
10  11  8
10  14  8
13  14  8
15  18  8
17  19  8
17  20  8
18  21  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8
6  11  8
6  7  8
7  13  8

$$$$