ContaminantDB: Showing structure for CHEM040656: (R)-Amphetamine

32893
  -OEChem-09042100233D

23 23  0     1  0  0  0  0  0999 V2000
   -3.4732   -0.7663    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.1146    0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2043   -0.3237   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.1685   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.3638    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    1.0800   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.2773    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.2236   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -1.1337    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.1167    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -0.5778    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.3528   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.3344   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    1.4806    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    1.8828   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    1.8738    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    1.9477   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.2547    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -1.7569   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.3777   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.1970   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.9954    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.2285    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32893

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
17 0.15
18 0.15
19 0.36
2 0.27
20 0.36
21 0.15
22 0.15
23 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000807D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6136

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967532402105816884
12696612 119 18335989704850718140
12932764 1 17749672883192407607
14325111 11 18411700993196896325
15775835 57 18131357426925963737
16945 1 18335128800515868430
20201158 50 17894629257729913419
20653091 64 18333450936997383344
20711985 344 15431143674389059701
20871998 22 18123750855604622654
21040471 1 18192992836581080252
2748010 2 17975956693121419078
29004967 10 17894628132653989004
3248919 1 18409163307580582479
5084963 1 18113332041810809229

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.85
1.43
0.8
2.21
0.16
0.03
-0.03
-0.91
-0.21
-0.08
0.09
0.03
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.072

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM040656: (R)-Amphetamine

Structure for CHEM040656: (R)-Amphetamine