ContaminantDB: Showing structure for CHEM009483: 2H-3,1-Benzoxazine-2,4(1H)-dione

8359
  -OEChem-10091912183D

17 18  0     0  0  0  0  0  0999 V2000
   -1.9652   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -2.5848    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.2035    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    1.4102   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.5554   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    1.6196    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -1.1663   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.3606    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    1.0136    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -0.3777   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    0.6703   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.7039    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    2.4240    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -2.2478   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.6248    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.8481   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8359

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 -0.15
11 -0.15
12 0.78
13 0.15
14 0.37
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.57
4 -0.55
5 0.12
6 0.09
7 -0.15
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 4 5 6 9 12 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000020A700000001

> <PUBCHEM_MMFF94_ENERGY>
36.6028

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11972034132950250904
13380535 21 18338531836153562268
13380535 76 18412821395719777422
14325111 11 18410575080484480961
15775835 57 18334299751262921836
16945 1 18266741457658490916
193761 8 18050287269150524517
19973954 147 18194122039017177500
20645476 183 17895496776931434574
20871998 184 18128542763005617975
21040471 1 18410855486056331556
21501502 16 18338231690953957438
23235685 24 18412257307415438720
23402655 69 18269541768326323789
23552423 10 18116714221503947676
23559900 14 18343310280267434436
241688 4 16753816361094351483
2748010 2 18410015437639800103
5084963 1 18058725797507809888
528886 8 18411132502725100832
53812653 166 18342171163807127616
63268167 104 18340771437938484128
6333449 129 18339920519107360708

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.96
2.06
0.58
0.21
0.74
0
-1.15
0
0.38
0
-0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.192

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009483: 2H-3,1-Benzoxazine-2,4(1H)-dione

Structure for CHEM009483: 2H-3,1-Benzoxazine-2,4(1H)-dione