ContaminantDB: Showing structure for CHEM042643: methyl[2-(4-nitrophenyl)ethyl]amine

2794239
  -OEChem-10101914393D

25 25  0     0  0  0  0  0  0999 V2000
    3.9698    1.0992    0.4582 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9699   -1.0961    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.0181   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    0.0011    0.3279 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1844   -0.0018   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.0015   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.0028    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.2069   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.2091   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    1.2075   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.2083   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.0000    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    0.0175    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.8771   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.8677   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -0.8647    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.8973    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    2.1543   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -2.1571   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -0.8555   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    2.1679   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -2.1680   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.9298    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -0.8543    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    0.0120    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
2794239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 -0.15
12 0.13
13 0.27
18 0.15
19 0.15
2 -0.52
20 0.36
21 0.15
22 0.15
3 -0.9
4 0.91
5 0.14
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002AA2FF00000001

> <PUBCHEM_MMFF94_ENERGY>
28.9924

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410290311172590580
11062470 55 13470687057384581365
12032990 46 18260828146838449526
12251169 10 18409451401539694271
12500047 106 14548729621385835037
13675066 3 18409445882211397781
13760787 5 18410002252280021350
14252887 29 18334864883144177595
14943859 89 14908178655523810807
15048467 5 17203607112237648984
16945 1 18338499903166603830
17844478 74 17968087603722082132
19026448 4 16660913414052661638
19026448 5 16773784926958268452
20645477 70 18194103154304940703
20871998 22 18267309728950038671
21119208 17 11025798708653831369
21256008 61 12107790717841781127
22485316 2 17022897952380368011
231179 274 13830132767502876003
23402539 116 14620507905189722617
26918003 58 18260554429194985961
2748010 2 18051398583691055508
4047638 21 14045742620821589775
42 15 18335141981833816281
53655031 270 18202283580580736129

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
8.7
1.22
0.88
7.15
0
-0.01
0.02
-3.72
-0.93
0.05
0.57
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.514

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042643: methyl[2-(4-nitrophenyl)ethyl]amine

Structure for CHEM042643: methyl[2-(4-nitrophenyl)ethyl]amine