ContaminantDB: Showing structure for CHEM045917: Ethcathinone (EC)

458519
  -OEChem-10101916453D

28 28  0     1  0  0  0  0  0999 V2000
    0.7971    0.7158    1.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.0195   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.9447   -0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4799    0.6346    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    2.3576   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -1.3781   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.2371    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.3884   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    0.7000   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.6076    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.3186   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -0.9891    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -0.5258   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    0.8585   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    0.1782   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    2.4919    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.5985   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    3.0899   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -1.6425    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.5009   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -2.2252   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -2.3251    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -3.4055   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.3864   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.9832    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    0.6854   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -1.6474    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.8216   -0.7481 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 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
458519

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
37
9
17
34
40
48
22
30
47
3
25
16
41
28
27
46
29
14
38
23
5
12
44
18
20
31
24
32
8
26
42
43
21
7
45
15
36
19
33
2
10
39
13
35
6
1
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.36
2 -0.9
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.33
4 0.42
6 0.27
7 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006FF1700000004

> <PUBCHEM_MMFF94_ENERGY>
25.2008

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18191311678538082780
11137873 295 18265059045901839519
12202030 40 18339641247718281699
12716758 59 17603304851810410427
12932764 1 17274544342592167001
14252887 29 17751940252747994043
15219456 202 18260830448740466541
15375462 189 17632578270752528210
16945 1 18340215184060616628
17357990 137 13623524645534046390
17834072 14 18262510378507720082
18186145 218 17749377149404400557
19786989 88 18192152817802467472
20201158 50 18407762538393848586
20361792 2 17632574924793539700
20645477 70 18410287034498016631
20671657 53 18338242544510686798
20711985 344 17833824972250348464
22802520 49 18187366514995774493
232386 152 16630806608056653278
23557571 272 17386858385827540243
23559900 14 17970618594555526250
2748010 2 17676767677590657645
3248919 1 18337945787892611321
8030462 33 17846504784986380457
81228 2 17692256236088180184

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
5.49
1.97
1.25
0.7
0.11
0.28
2.41
-1.28
-2.47
-0.23
0.46
-0.1
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.669

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045917: Ethcathinone (EC)

Structure for CHEM045917: Ethcathinone (EC)