ContaminantDB: Showing structure for CHEM043252: (R)-1-(3-methoxyphenyl)ethylamine

4612058
  -OEChem-10101914593D

24 24  0     1  0  0  0  0  0999 V2000
   -2.2836    1.3184    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174    0.8041    1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    0.0520    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9906   -0.3141    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.6858    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.8670   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.6563   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.3433    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -1.9988   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9990   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.8977   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.8608    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    1.7367    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.3248   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.0477   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    1.8413   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -2.4475   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -3.0442   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.2853    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    1.6976    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -1.3353   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    0.3319    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    0.3494   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.8020    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 21  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>
4612058

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
9
7
15
14
11
3
2
13
12
6
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.28
13 0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.15
3 0.41
4 -0.14
5 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 4 5 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>
00465FDA00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5511

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340203123908539935
12716758 59 18343025518654155398
12932741 1 17703799170949007124
12932764 1 17916874637365885446
13380535 21 18340220612957534891
13380535 76 18410290285656403499
14325111 11 18410575046382978093
14390081 3 18272928306456192873
14897335 6 18411692167229078623
15775835 57 18041005072004166132
16945 1 18266741478959585407
18186145 218 17917431995176987385
20645464 45 17988920128217303594
20653085 51 18261692444576822862
20871998 184 18127699446282647311
21028194 46 18412262796388690465
21040471 1 18410856555461068206
21524375 3 18410571743368654071
23235685 24 18409728443661827525
23402655 69 18269260285081256525
23552423 10 18260267456138448786
23559900 14 18273222998160187836
2748010 2 18338526256891240351
276578 36 18339932510766775681
369184 2 18059288876584647594
53812653 166 18272082807726143441
6333449 129 18271519896538145227
7364860 26 18055912095802868470
81228 2 18123466352311835131

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.78
1.72
0.85
0.76
0.79
0.01
-2.57
-0.11
0.56
-0.06
-0.7
-0.19
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.476

> <PUBCHEM_SHAPE_VOLUME>
126.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043252: (R)-1-(3-methoxyphenyl)ethylamine

Structure for CHEM043252: (R)-1-(3-methoxyphenyl)ethylamine