Showing structure for FDB029372 (Propionylcholine)

75612
  -OEChem-09042100463D

29 28  0     0  0  0  0  0  0999 V2000
    1.0241   -0.6145    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.3466    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.0249   -0.0051 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.8256    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    0.8467   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -0.9784   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.8576    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    0.1277    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    0.1249    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.8072    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -0.0529   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.4532    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -1.4887   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.2308   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    1.2409   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.6905   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.5982    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.3906   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.6000   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    0.2425    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.6815    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.2762    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.7572   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    0.7612    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.4285    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -1.4506   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.5966    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -0.7537   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    0.5762   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
75612

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
34
5
27
23
22
20
40
36
19
29
38
11
14
21
7
16
10
33
37
18
2
8
4
25
15
9
30
12
35
3
32
26
39
28
31
6
13
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
2 -0.57
3 -1.01
4 0.5
5 0.5
6 0.5
7 0.5
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001275C00000001

> <PUBCHEM_MMFF94_ENERGY>
25.4602

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17821734913947402518
11062470 55 9583522014056161963
12162725 195 18202006542173418905
124424 183 17894906300468932488
12932764 1 17967809444460000226
14123238 8 18410575106623322526
14144814 61 18342175536025715098
14325111 11 18410856572529992202
17834076 25 10952053355255475850
18186145 218 18411702071560624906
190213 19 18273213092905286734
1986462 14 18261111859229383871
200 152 18201992244854979679
20279233 1 17022905644371584610
20645464 45 18335427841872091279
20645477 70 18115298965561829666
20671657 1 18193847161263812220
20828058 21 17385725781555967222
22485316 2 17967809432013078098
2306618 200 18336825295476448177
23380061 127 17846498127892352171
23402539 116 17775559841144677797
3248919 1 18060701680032445991

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
8.36
1.11
0.89
5.19
0.08
-0.01
-0.68
-0.05
-0.32
0
-0.82
0.25
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.617

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI