Showing structure for FDB000936 (Indole-3-methyl acetate)

74706
  -OEChem-09042102203D

25 26  0     0  0  0  0  0  0999 V2000
    3.7086   -0.3941   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.1349    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    2.0089    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    0.7483   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.0875   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    0.7280    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3264   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    2.0311   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.4638   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.2340    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.9720   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -1.1343    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.0876    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -0.8026    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.5194   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.1522   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.9581   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.8155    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -2.1313   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    0.8853    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -3.0328   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.5502    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -1.7121    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.0016    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -1.0165   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
16
13
11
9
8
15
14
7
2
10
6
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
14 0.28
17 0.15
18 0.27
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.18
6 -0.15
7 0.24
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
5 3 4 5 6 8 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000123D200000001

> <PUBCHEM_MMFF94_ENERGY>
21.4962

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336835302760290591
11046707 91 18334010584263469634
11132069 177 18343024375913143407
11578080 2 17823113753200871020
11769659 78 18262237836587939111
12119455 92 16773793658647997109
12251169 10 18059856190208815888
13024252 1 15285645352494334317
13581323 91 18413109450707535990
14123260 362 11671488063169601826
15375462 189 18113900476495509546
15653759 3 17988921163388876418
16945 1 18341908389350008781
17804303 29 18272094898159184678
18186145 218 12757146891927336750
19049666 15 17415573012423466798
19422 9 18187653483530919374
200 152 16225763000194981264
20361792 2 17603580854793025460
20510252 161 18129666279168701105
20645464 45 17489591151478540143
20871998 184 18272934903409746423
21650355 55 18412822482156696712
22445834 79 18187363177779811890
22959321 94 18408037412190422282
2297311 6 18200889404775119020
232386 152 18337397139816159111
23402539 116 18201712938947568869
23463225 33 18409173224544083119
23552423 10 17759530263055522069
23559900 14 18341609296617909860
2748010 2 18197220467453894077
43471831 8 18263083223375201635
465052 167 18044675302496149723
7364860 26 18053949733761381593
77492 1 17894643543023092652
90316 7 18336829701627694561

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.68
1.85
0.87
6.54
0.34
0.03
-3.12
1.39
-1.23
-0.06
0.32
-0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.182

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI