Showing structure for FDB111655 (2-Methyl-4-heptanone)

69378
  -OEChem-12272223103D

25 24  0     0  0  0  0  0  0999 V2000
   -0.2929   -1.2609    0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.0916    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.7340    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.0953    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.6023   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.8473   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.7962    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.2729    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    0.4356   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -0.8275    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    1.2615    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.4919   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.8754   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.5195    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -1.4015   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.5768   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.1600   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    1.5391   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.3306    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    0.1960   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.5466    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -1.2089   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.3596    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.2087   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    0.6882   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
25
3
22
16
23
10
19
6
24
17
21
20
4
11
15
14
9
2
13
12
7
18
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
4 0.45
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00010F0200000001

> <PUBCHEM_MMFF94_ENERGY>
4.3571

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272651263875143104
14325111 11 18187362134092079385
14390081 3 18113334189616340421
15310529 11 17275386469292769869
15775835 57 17748821921232302441
18186145 218 18337116678588906037
18342897 14 12685090393533291532
20201158 50 18272937128403291390
20281407 28 15195562399258677447
20645477 70 17846219895526565631
21293036 1 18408602578246578989
22485316 2 16272200882415761845
23402539 116 18335689564167568308
23402655 69 18131066009411309469
23552333 60 16200434641679215406
29004967 10 17561367279129679018
3248919 1 18060142033067091947

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.26
1.03
0.89
2.93
0.12
-0.02
-0.86
-1.48
-0.49
-0.05
-0.04
0.2
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.335

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI