Showing structure for FDB018478 (Dioxindole-3-acetic acid)

10488522
  -OEChem-10171916443D

24 25  0     1  0  0  0  0  0999 V2000
    1.1202   -0.8636   -1.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -3.1633    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    1.8354    1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    1.3669   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -1.8598    0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.7483   -0.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5052    0.1839   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.3503    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.5250    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -2.0961    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    1.5375   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    0.0682    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.1630   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.0172    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    1.4343    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.3753    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -1.0504    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -2.5626    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    2.1161   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.4960    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -1.4768   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    3.2246   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.9425    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    2.7365    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10488522

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 -0.15
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.4
22 0.15
23 0.15
24 0.5
3 -0.65
4 -0.57
5 -0.55
6 0.48
7 -0.14
8 0.06
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 14 anion
5 5 6 7 9 10 rings
6 7 9 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A00ACA00000005

> <PUBCHEM_MMFF94_ENERGY>
37.646

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.819

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17700688463301362790
12423570 1 16091807032881634311
13027679 85 17328580622843367206
13132413 78 17761771759037007198
13839132 238 18412271626815135972
14648413 74 17975414612013298665
14817 1 9868966056303133100
15490181 7 18413101741041006943
15775835 57 18411419526995009656
15852999 172 17750774607055271981
16945 1 18193275191736105071
193761 8 18337108943564068795
20510252 161 18197785603023527233
21501502 16 18339074874612186593
21524375 3 18271800241901449340
2334 1 18337390551489359443
23388829 49 15966518331399580280
23402539 116 18054498381684717127
23419403 2 17048866213330893503
2748010 2 18337120050307207375
5255222 1 18047476625556607077
53812653 166 18194405489425623721
7364860 26 18124030126798536007
81228 2 17835513100234593594

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
3.87
2.74
0.95
1.08
1.14
-0.09
-2.12
0.37
-0.77
0.23
-0.46
-0.18
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.27

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI