ContaminantDB: Showing structure for CHEM043213: (R)-1-(4-methoxyphenyl)ethylamine

238181
  -OEChem-10101914583D

24 24  0     1  0  0  0  0  0999 V2000
    3.0845   -0.2742    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    0.4321   -1.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.2045   -0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0660   -0.2230   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.4982    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -1.4392    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    0.9764   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -1.4561    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.9594   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.2568    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.9877   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -1.2354    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.0426    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    0.4116    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    1.5650    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.3826    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.9342   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -2.4065    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    1.9267   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    0.4072   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.1126   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    1.5698    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.5455   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.7857    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
238181

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.08
11 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
3 0.41
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0003A26500000001

> <PUBCHEM_MMFF94_ENERGY>
30.9571

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334296461349478684
11543360 7 15769488845874409632
124424 183 17241032245694309461
12932764 1 17894630357167616498
14325111 11 18411138047664945434
14993402 34 17846773027015722085
15775835 57 17917720067328778073
16945 1 18410011018086797386
17844478 74 17894922810444693525
18186145 218 18341619217612588060
19026448 4 16443063889617794762
19026448 5 16630808794295188038
193761 8 17689998934109976904
20645477 70 18264479594858283423
21040471 1 18338517555128976586
21293036 1 18411693318179944463
23235685 24 18411698798584535768
23402539 116 17703788098702828532
23402655 69 18266721521143288973
2748010 2 18123470750368427900
29004967 10 18114471071627802627
5084963 1 18262517121305453963
528886 8 18412259549377668530
63268167 104 18412822460903165971
6333449 129 18270679895445583062

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.48
1.33
0.85
1.1
0.31
0
-1.66
-0.17
0.39
-0.03
-0.77
-0.12
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.442

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043213: (R)-1-(4-methoxyphenyl)ethylamine

Structure for CHEM043213: (R)-1-(4-methoxyphenyl)ethylamine