10038543
  -OEChem-10191521482D

 34 36  0     0  0  0  0  0  0999 V2000
    3.4909    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    0.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    2.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    2.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    3.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    3.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    4.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10038543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADADBGAQxAIMAAACIAiBCEACCAAAgAAAIiAAIBIiIICKAkRGEIAhohyIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dibenzyl-1,3-diazetidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis(phenylmethyl)-1,3-diazetidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1,3-dibenzyl-1,3-diazetidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(phenylmethyl)-1,3-diazetidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dibenzyl-1,3-diazetidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
PGIXYPNBNAOYHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
266.105528

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29456

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C(=O)N(C2=O)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C(=O)N(C2=O)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.105528

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
10  13  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
9  12  8
9  14  8

$$$$