ContaminantDB: Showing structure for CHEM027230: Methyl 4-chloro-1H-indole-3-acetate

161268
  -OEChem-09042105003D

25 26  0     0  0  0  0  0  0999 V2000
    0.0280   -2.4345   -0.6716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.2747   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.2111    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    2.1953    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.0370   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.8212   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    0.9233    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.3533   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    2.1438   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -1.3460   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4940    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.7900    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -0.8824    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.0986    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -0.5501    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -0.5236   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    1.1452   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    3.0538   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    3.0439    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    1.1998    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -2.8537    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -1.2490    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -1.3820    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    0.3437    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -0.8343    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161268

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.28
18 0.15
19 0.27
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.03
6 -0.18
7 -0.15
8 0.24
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 4 donor
5 4 5 6 7 9 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000275F400000001

> <PUBCHEM_MMFF94_ENERGY>
26.759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412831265470110599
11680986 33 18049731711168187671
12119455 92 17060336292914374269
12251169 10 18271805756887520184
12382932 28 18411989044032261851
13024252 1 15068624851173572749
13140716 1 18267878344540199897
13172582 1 18339650039526470271
13581323 91 18411138034996288974
14178342 30 18271263646379208947
14420673 8 17832700172378386650
15209294 21 17702399372588289657
15375462 189 17968095347753702128
16945 1 18339095825726543629
17804303 29 18342182167486738574
19049666 15 17700985340331223860
193761 8 17834121849027235759
19422 9 18040721359554851990
200 152 15502371214879511632
20361792 2 17313096484162708644
20510252 161 18272654498033269416
20645476 183 17534366683718929015
20871998 184 18412825763543080228
21650355 55 18410851075040756520
22182313 1 18048613529676161813
2297311 6 18342471322387266220
232386 152 18335426819321527102
2334 1 18051704540150333429
23402539 116 18272643559109911951
23419403 2 16410084176061227773
23463225 33 18335145297068715894
23552423 10 17542233801501352157
23559900 14 18199767877108099948
2748010 2 17977119963522899445
3286 77 16845000333554296787
43471831 8 18263082132553676730
465052 167 17970083325481724667
474 4 13829546779793564642
58807428 26 18266189339860887267
7364860 26 18052263091498542020
77492 1 17749119889178933076
90316 7 18261672588658780916

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
6.22
2.19
0.91
5.85
0.14
-0.05
1.53
-2.01
-1.16
0.37
0.36
0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.378

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027230: Methyl 4-chloro-1H-indole-3-acetate

Structure for CHEM027230: Methyl 4-chloro-1H-indole-3-acetate