ContaminantDB: Showing structure for CHEM020393: p-N,N-Dimethylaminophenethanol

93252
  -OEChem-10091914513D

27 27  0     0  0  0  0  0  0999 V2000
   -3.4374   -0.8937    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -0.0733    0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.1927   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.0158   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.2868   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.3539   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.0570   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.2654   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -1.1454   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    0.3014    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    0.9500    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -1.1967   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -0.5652   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.1863   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    2.3332   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -1.9699   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    2.1889   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -2.1339   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.3759    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.1522    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    1.8320    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.5880    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.2495    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -0.9662   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.4517   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -2.0753    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -0.8320    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93252

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.37
12 0.37
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.84
27 0.4
3 -0.14
4 0.1
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 cation
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00016C4400000001

> <PUBCHEM_MMFF94_ENERGY>
42.0092

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343018887018727325
10857977 72 18186800283766369245
11132069 177 18410847789321865399
11769659 78 15647044975883440273
12032990 46 18335988588232983206
12251169 10 18338521944991663683
12932764 1 18341883074596468902
13296908 3 18333446530228990788
13705890 14 12179850510676156808
13760787 19 16515683299558468803
14325111 11 18342731914489249972
15309172 13 18272650134409670135
16945 1 18409441496838694732
17844478 74 18334013865291488301
18186145 218 17632857529578809708
19026448 5 16271919424191613508
200 152 18130215052368475647
20201158 50 18186803556763667939
20281407 28 17676489432244704905
20645477 70 18200017444071479710
20711983 171 15410898461233993177
20715346 28 18335412469878144916
21061003 4 18409169900614104597
23402539 116 14189281639889489541
23402655 69 18051950569189803589
2748010 2 18195237811269869308

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
6.32
1.39
0.92
0.11
0.03
-0.15
-0.43
-1.73
-0.56
0.03
0.43
0
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.915

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020393: p-N,N-Dimethylaminophenethanol

Structure for CHEM020393: p-N,N-Dimethylaminophenethanol