ContaminantDB: Showing structure for CHEM043152: 1H-2-benzopyran-1,4(3H)-dione

12695679
  -OEChem-10101914563D

18 19  0     0  0  0  0  0  0999 V2000
   -2.2262   -0.6651   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    2.7094   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.6298   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    0.7052   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.6850    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    1.4927   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.7384    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    1.3543   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.4080   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.4308    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.6049    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.7863    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.9031    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.1566   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    2.4387   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -2.5178    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    1.1054    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -1.3708    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12695679

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.57
4 0.09
5 0.09
6 0.42
7 0.34
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_CONFORMER_ID>
00C1B87F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.2802

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575110432882699
11206711 2 18337955567232347356
12524768 44 18341337768052344222
16945 1 18410573976809442888
18185500 45 18194403522320130623
193761 8 18410855481935437568
20871998 184 18272937162562842783
21040471 1 18266740169337172136
2334 1 17978229683871089386
23552423 10 18189335847753196006
23559900 14 17623294867317212438
241688 4 18266457796390439680
2748010 2 18123750017721379494
5084963 1 17986948557481142928
528886 8 18339637966125585394
66348 1 18410575071783451778

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
3.33
2.48
0.6
0.99
0.12
-0.01
-0.12
-0.11
-0.92
0.13
0.02
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.788

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043152: 1H-2-benzopyran-1,4(3H)-dione

Structure for CHEM043152: 1H-2-benzopyran-1,4(3H)-dione