ContaminantDB: Showing structure for CHEM042668: Paramethoxyamphetamine

31721
  -OEChem-09292107583D

27 27  0     1  0  0  0  0  0999 V2000
   -3.4596   -0.4358    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    0.9056    0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.2893   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.2187    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5616    0.0950   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.2188    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.1833   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.1990   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.3623   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    1.0200    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.2607    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.7333    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.4374   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2694   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.7313    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -1.2377    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7864    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.7447    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -2.0474   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    2.1996   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    1.8704   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.4709   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.3622   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.9184    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.2247    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.4089    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    1.4183   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
8
4
9
6
5
10
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.28
19 0.15
2 -0.99
20 0.15
21 0.36
22 0.36
23 0.15
24 0.15
3 0.14
4 0.27
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00007BE900000001

> <PUBCHEM_MMFF94_ENERGY>
30.0069

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260832613409271377
10219947 1 18408605850969343661
11062470 55 18059859471484806189
11132069 177 18344149185198927789
11401426 45 18341889697789460693
11543360 7 14189283851423048493
12119455 92 16988841653066812708
12251169 10 18410291432475728200
124424 183 17821727230773110517
12932764 1 18408876356831773524
13675066 3 17894912919003051161
14144814 61 18408884027458650200
14252887 29 16877661249590972896
14325111 11 18411699863694337596
14445660 50 18411138082161846912
15775835 57 18413670227423381850
16945 1 18341341041117837959
17846911 113 18131349691784646601
18186145 218 12823294589433070480
19026448 4 15863789517281886853
20510252 161 18201723907545287897
20528008 55 18201433700926100088
20653085 51 13758065342247916802
21293036 1 9583513213847397123
22445834 79 18187636960723465434
23402539 116 18130497587785350949
23463225 33 18334013878192064966
23552423 10 17901106635279269340
23559900 14 18060150825329254036
2748010 2 18051143492756518365
369184 2 18410284818120448030
4072396 5 18337945680781893651
42 15 18186801353097240026
53812653 166 18202565068595329521
7364860 26 17986679164448519886

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
6.88
1.36
0.84
0.13
0.19
0
-0.99
-2.16
0.08
0
0.25
0.07
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.565

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042668: Paramethoxyamphetamine

Structure for CHEM042668: Paramethoxyamphetamine