ContaminantDB: Showing structure for CHEM025159: 6-Hydroxy-1H-indole-3-acetamide

286538
  -OEChem-09042103283D

24 25  0     0  0  0  0  0  0999 V2000
   -4.2542   -0.8669    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.5392    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    2.1786    0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -1.1105   -0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    0.0146   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.6381   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    1.0028    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0142   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.9683   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.2999   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.7413    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.5699    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -1.5763   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -0.5670    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -0.8396   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7019   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    2.7846   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    3.0680    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -2.0965   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    1.5282    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -2.5933   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -1.1265   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.5162    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.8132    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  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 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
286538

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.57
17 0.15
18 0.27
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.37
24 0.45
3 0.03
4 -0.8
6 -0.18
7 -0.15
8 0.24
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 9 rings
6 5 7 10 11 12 13 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>
18

> <PUBCHEM_CONFORMER_ID>
00045F4A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.2085

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409733997212653811
11543360 7 15575007220405161687
11578080 2 17750492071338522396
11769659 78 18187362151161185175
12032990 46 18411425002914599767
12251169 10 18131627919887335784
124424 183 18333447643105613983
13690532 89 18411419531569395815
14115302 16 17603877740054728894
15375462 189 18187080667805712194
16945 1 18343310262164145605
17804303 29 18201162061809489254
200 152 16298384626634205162
20361792 2 17967244308605563244
20510252 161 18130227051705455240
20645477 70 18263360459693535583
20871998 184 18200872872939581566
20871998 22 18271255932159002942
21296965 67 18408319994936359845
21501502 16 18055073426497645799
21501925 9 18341890835407219681
2297311 6 18201168655101286102
232386 152 18410578409215790190
23402539 116 18059849550627200605
23402655 69 8141538843358761667
23419403 2 15835580511363271277
23463225 33 18410298020660044447
23552423 10 17903642122220545677
23559900 14 18270396084692192894
2748010 2 18340767139051040053
43471831 8 18263643952999361938
465052 167 18262815085020862531
4990 188 13262393367195513923
53812654 25 18201157740803377301
7364860 26 18198062684512684632

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
5.99
1.82
0.84
1.25
0.68
0.1
-3.07
0.99
-0.21
-0.05
0.43
-0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.188

> <PUBCHEM_SHAPE_VOLUME>
146

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025159: 6-Hydroxy-1H-indole-3-acetamide

Structure for CHEM025159: 6-Hydroxy-1H-indole-3-acetamide