ECMDB: Showing structure for #

453575
  -OEChem-12122201113D

28 29  0     1  0  0  0  0  0999 V2000
   -0.7131    1.8162   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    1.8416   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.7622   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.5474   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.0406    0.5478 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9784    0.0583    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1362   -0.4400   -0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2975    1.3642    0.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1754    0.9729    0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3283   -0.3278    0.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7577   -1.9926   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -1.2411   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.2259    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.0660    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -0.3733   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    2.1769    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9671    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.8945    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.8238    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.4259   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -0.6663   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -1.9106   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.2298   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -1.3308    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    1.1523   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    2.7391    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065    0.4012   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.2797    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
453575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.27
13 0.28
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.81
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006EBC700000001

> <PUBCHEM_MMFF94_ENERGY>
36.8734

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18260266308954458115
11206711 2 18335702676591881844
12423570 1 11403156338639206600
12524768 44 18336542845119668042
13024252 1 17022915509747926531
13380535 220 18340200907710663655
14128692 85 18272932756147735026
14993402 34 18341895147422581143
15775835 57 18335988579547986150
16945 1 18335411327422112403
17844478 74 17968106343049275801
193761 8 18051693540269667883
20653085 51 18334013921363277481
21040471 1 18268706284984825633
21501502 16 18269271425192167684
2334 1 18196089065076818651
23419403 2 16185994828111459515
23552423 10 18337388369651338850
23559900 14 18273495655400312298
241688 4 18410285956228765875
2748010 2 18339078323228481555
369184 2 14117513208096967562
5084963 1 18272647935159398939
528886 8 18411131407745901699
63268167 104 18340488975282793225

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
3.87
1.98
0.84
1.15
0.16
0.01
-0.49
-0.47
0.11
-0.3
-0.16
0.04
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.633

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xa7d27a10>