ContaminantDB: Showing structure for CHEM006197: 3-ISOPROPENYLPENTANEDIOIC ACID

71586903
  -OEChem-09042104313D

24 23  0     0  0  0  0  0  0999 V2000
   -3.7799   -0.1829   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.7939   -0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.4013    0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -1.0901    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    0.3282    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.5886   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.8252   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.6149    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.2683   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.4484    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.2207   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.1625    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.0110    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.5562    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.6093   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -0.5442   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -1.7226   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    1.6104   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.5115   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    3.2030   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    1.7083    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.0783    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -0.8451   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -2.0768   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71586903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
56
69
49
43
16
70
3
73
42
79
17
9
63
6
12
20
25
33
18
72
7
62
59
51
41
5
4
38
39
29
19
24
45
30
68
71
64
21
10
28
46
76
65
55
37
53
22
34
52
13
35
54
48
27
67
77
23
60
75
8
40
11
2
26
50
74
32
31
36
14
47
44
58
61
15
57
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.66
12 -0.3
2 -0.65
21 0.15
22 0.15
23 0.5
24 0.5
3 -0.57
4 -0.57
5 0.14
6 0.06
7 0.06
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 10 anion
3 2 4 11 anion
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0444545700000001

> <PUBCHEM_MMFF94_ENERGY>
14.5579

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18124314062870687124
12932764 1 17915188025557830213
14128692 85 18263377931293103924
14817 1 15972687627029986072
16945 1 18058996376368729296
17990270 104 18410856594168573379
18186145 218 18187914072530049805
20645477 70 18338793533344549431
20653091 64 18336274508400618569
20711978 78 18271793666285680269
20711985 344 17906457623480204802
20871998 22 18270678662789910658
21061003 4 18270687467367508923
23552423 10 18187930650534132263
23595355 12 18191870239156013030
2748010 2 18337940204129236404
305870 269 18054498385752746521
528862 383 18338509867216534116
5493415 88 18335425685413679298
7364860 26 18272652406209849792
81228 2 17907023876263496384
81539 233 18116710922790060804

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.12
2.39
1.12
3.87
0.75
-0.06
-1.91
0.05
-1.97
0.09
-0.52
0.28
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.527

> <PUBCHEM_SHAPE_VOLUME>
135.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006197: 3-ISOPROPENYLPENTANEDIOIC ACID

Structure for CHEM006197: 3-ISOPROPENYLPENTANEDIOIC ACID