ContaminantDB: Showing structure for CHEM027229: 4-Chloro-1H-indole-3-acetic acid

100413
  -OEChem-09042105003D

22 23  0     0  0  0  0  0  0999 V2000
   -0.2241    2.5119    0.5539 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.5881   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -0.0247   -1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -2.2271    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -0.0325    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.7251    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -0.9979   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -2.0725    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.1525    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.3273    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -0.6703   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.6699   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    0.6849   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.1205   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.7422    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -0.8895    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.9364    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -3.1149   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -1.4365   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    2.7142   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    0.9732   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    0.7794   -0.8412 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 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100413

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.66
17 0.15
18 0.27
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.5
3 -0.57
4 0.03
6 -0.18
7 -0.15
8 -0.3
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 14 anion
5 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0001883D00000001

> <PUBCHEM_MMFF94_ENERGY>
24.001

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335417967425929126
10353120 184 18340779130277554836
10967382 1 18410860944869990216
11031198 65 18335707130652302687
11206711 2 18194136130947430716
11471102 20 18409446955969007037
12654215 9 18334570213917079324
14617773 55 17916315934950452008
14911166 2 18411149030297293718
15279308 100 18264213671999933676
15775835 57 18410574015495803919
16945 1 18339090315135848730
17775402 16 18410573989531080880
17844478 74 17894923935778872689
18186145 218 18409446985775224517
193761 8 17761780563682826376
20201158 50 18335140868978350715
21501502 16 18119526784995771366
22959321 8 18189036716324284861
2334 1 18123195868377675714
23402539 116 18343576344162605772
23402655 69 18413102841006263589
23493267 7 17530973505141864560
23559900 14 18198357337340752820
25 1 18408040701976887991
2748010 2 18124609827530392282
3060560 45 18412536613713246751
353137 74 18337671910459911088
5255222 1 17474966792151752544
528886 8 18411982481174488738
63268167 104 18342741831537087969
77492 1 17704077265818091555

> <PUBCHEM_SHAPE_MULTIPOLES>
273.26
4.79
2.27
0.87
2.1
0.21
0.13
0.96
1.16
-0.63
-0.38
0.41
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.003

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027229: 4-Chloro-1H-indole-3-acetic acid

Structure for CHEM027229: 4-Chloro-1H-indole-3-acetic acid