ContaminantDB: Showing structure for CHEM017082: 3-Ethylamino-4-methylphenol

8428
  -OEChem-10091912093D

24 24  0     0  0  0  0  0  0999 V2000
   -2.4028    2.2189    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.1833   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.1903   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.3925   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    1.0215   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    1.0235   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -1.3811    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    1.0350    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.7069   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.1674    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.7225    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.0737   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.6106   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    1.6347    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.9810   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.3083    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -2.8054    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -3.5482    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -2.8090   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -0.1718    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.1546    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.1306   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    1.6521    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.0393    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
8428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
12 0.4
15 0.15
16 0.15
2 -0.87
20 0.15
24 0.45
3 0.1
4 -0.14
5 0.37
6 -0.15
7 -0.15
8 0.08
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 3 4 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000020EC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1253

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341611572607562114
13024252 1 12973869438471335991
13380535 76 18336541621249232323
14325111 11 18410856551487847780
14614273 12 18261104145710804509
14648413 74 17977388226800457819
15669948 3 18194117645682397638
16945 1 18338518663172464727
193761 8 18266458702961211919
20510252 161 18271528696915819544
20871998 184 18055361489675035926
21040471 1 18338517426438024879
21501502 16 18267296539374432667
23402539 116 18198896096951315903
23552423 10 18193274096493324159
23559900 14 18201440243332150518
241688 4 16250535765720221859
2748010 2 18337962181518984119
305870 269 18335419002729078378
3071541 12 17908145373781335676
43471831 8 18334853918161665090
6333449 129 18340767147434901788
7364860 26 18053382102420000374

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.58
2.35
0.6
5.02
0.88
0
-2.07
-0.02
-1.11
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.231

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017082: 3-Ethylamino-4-methylphenol

Structure for CHEM017082: 3-Ethylamino-4-methylphenol