T3DB: Showing structure for T3D2706: Amphetamine

3007
  -OEChem-09042101053D

23 23  0     1  0  0  0  0  0999 V2000
   -3.5849   -0.4599    0.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.1762   -0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2222   -0.4574    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.2349    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    1.2729   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.2846   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    1.0179    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -1.0783   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.2243    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.1762   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.8349   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -1.4935    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.1652    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    1.4959   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.9800   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    1.4674   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -2.2651   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    1.8413    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -1.4374    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -0.3352   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -1.8941   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    2.2008    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.3369   -0.5999 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>
3007

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <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>
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>
00000BBF00000002

> <PUBCHEM_MMFF94_ENERGY>
14.931

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410570691138388549
12932764 1 18334857203774281299
14325111 11 18410574002415794337
14390081 3 18114177523471720493
15310529 11 18342172254691709071
15775835 57 18200877390970922229
16945 1 18272379671897638586
17844478 74 18260559930562879761
19973954 147 18335700516213074557
20201158 50 18410857650566945915
21040471 1 18197780118787795570
21293036 1 18342747338112331900
22802520 49 18264204708176502693
23402539 116 17895462730598896479
23402655 69 18342732997264263285
29004967 10 18272373053226473906
5084963 1 18335424581617282817

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.74
1.37
0.85
2.24
0.14
0
0.01
0.73
-0.36
0.09
0.12
0.06
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.518

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2706: Amphetamine

Structure for T3D2706: Amphetamine