ContaminantDB: Showing structure for CHEM035081: 4-Hydroxy-4-(3-pyridyl)-butanoic acid

438
  -OEChem-09032119523D

24 24  0     1  0  0  0  0  0999 V2000
    0.0944    2.6001    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -2.0935   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.2016    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.0743   -1.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.2722    0.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3087    1.3235   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.4123    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -0.0402   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -0.6235    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    0.6570   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -0.7477   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.3986    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.0858   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    0.9226    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    1.9693   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    1.8251   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.0891   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.6834   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.8461    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.4645   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    3.1393    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -2.2218    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.6600   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -2.5565    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
43
79
44
65
49
48
24
51
63
70
57
74
62
41
7
29
16
50
64
69
55
56
71
14
68
81
32
60
61
15
59
18
2
21
31
36
38
58
72
42
80
25
33
17
73
37
1
8
46
4
22
54
66
34
26
75
52
27
47
6
30
10
76
20
13
53
45
23
5
9
12
40
39
28
19
78
11
35
77
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.16
11 0.66
12 -0.15
13 0.16
19 0.15
2 -0.65
20 0.15
21 0.4
22 0.15
23 0.15
24 0.5
3 -0.57
4 -0.62
5 0.42
7 -0.14
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000001B600000003

> <PUBCHEM_MMFF94_ENERGY>
24.8691

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 10663825169647939399
12400797 292 18114190777856749950
12897270 3 17022619784180348199
13299463 15 17530964661476952773
14128692 85 18187642483808444430
15276787 5 15267072423368045335
15375462 189 18334864934694256907
16945 1 17822013154803059846
18522851 12 18335995245643639291
20361792 2 18201708566101116781
20645477 70 17981594177111144703
20711983 138 17917430908565962323
20711985 344 17914609466992122497
20767249 145 10952057744722640846
21028194 46 8358261453409164765
21524375 3 9223231844990972869
228727 97 18263382359700064428
230 275 9295016794430941715
74978 22 18270675484904300423
81228 2 17771616863113852704
94968 8 18116995696549795219

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
4.84
1.93
1.14
0.67
0.39
0.04
-2.5
0.52
0.51
-0.38
-0.18
0.11
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.13

> <PUBCHEM_SHAPE_VOLUME>
140.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035081: 4-Hydroxy-4-(3-pyridyl)-butanoic acid

Structure for CHEM035081: 4-Hydroxy-4-(3-pyridyl)-butanoic acid