ContaminantDB: Showing structure for CHEM007635: 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE

87270
  -OEChem-10091909063D

30 31  0     0  0  0  0  0  0999 V2000
   -0.7403    1.5872    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -1.4221    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.1111   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.5946   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    1.4502   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    0.3548    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.4860   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -1.9539   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    2.6136   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.8618    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.0112    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    2.8459    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -2.3124   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.3432    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -1.3820   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    0.2044   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -2.7225   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.3072   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1943   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    3.2707    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -1.5893    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.0245    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    0.7548    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.0698    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    3.6350   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    2.7709   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -3.3594   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -1.6442    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -2.2647   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -1.7129    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  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
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87270

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 0.27
11 -0.15
12 0.26
13 -0.15
14 -0.15
17 0.15
2 -0.99
23 0.15
27 0.15
28 0.15
29 0.36
3 -0.18
30 0.36
5 -0.33
6 -0.15
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 1 3 4 5 6 rings
6 4 6 8 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_CONFORMER_ID>
000154E600000001

> <PUBCHEM_MMFF94_ENERGY>
19.1889

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336830883028251811
10967382 1 17979357791348963191
11578080 2 17532067489489869356
12202030 40 16589437603421113659
12423570 1 17318191423324703613
13140716 1 18339932601187929387
13380535 76 17978507534043296741
15375462 189 18186804694650621698
15442244 35 18339646740938865395
16945 1 18340497676939178415
17804303 29 18343304738904911002
193761 8 18411140272347774197
20510252 161 18128534869034757800
20645477 70 18122057873959654343
20711985 365 18410011035404005069
20871998 184 18272366426129106470
21501502 16 18196940087414203951
21650355 55 18265319626315959224
2297311 6 18342186518969546414
232386 152 18408609171153526814
2334 1 18124038085573207247
23402539 116 18270949142913899669
23419403 2 17700940397672704049
23463225 33 18339364196198819415
23552423 10 17975420431593589151
23557571 272 18200604605715273870
23559900 14 17839753569629883862
23598294 1 18191861224278271466
257057 1 18196924676892301807
2748010 2 18268433606259373237
43471831 8 17761488488869637200
58807428 26 17689438187200654330
7364860 26 18124597732749544840
81228 2 18340496551430886987
90316 7 18117268156579789504

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
4.79
3.03
0.71
2.81
1.72
0
-3.16
0.78
-0.16
0.11
0.16
-0.05
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.223

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007635: 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE

Structure for CHEM007635: 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE