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9974249
  -OEChem-10081917333D

39 40  0     1  0  0  0  0  0999 V2000
    3.3428    1.5917    0.0667 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -1.3818    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -3.5390   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -4.1895    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    0.2465    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1745   -1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    1.0150   -0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    2.5591    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    3.0977   -0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -0.7999    0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    3.8810   -0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.4903   -0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0328   -2.9802   -0.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7877   -1.8724    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5615   -1.8810    0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1871   -0.7186   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    0.5230    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -1.0192    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.5624   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    1.3802   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.0586    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    2.8994   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.7447   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -3.1696   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.6230    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -2.2612    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -0.2520   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -1.0777   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -3.1593   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -4.0149    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    0.6535    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -2.0536    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.7005   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.9761    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911   -0.3045    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    4.8451   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    3.7321   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    3.0400   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    1.6430   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9974249

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
27
84
71
8
106
16
93
12
102
13
79
15
76
100
98
2
51
37
26
55
41
91
78
103
23
39
32
67
68
20
25
85
66
4
105
61
11
22
97
92
57
74
31
104
99
18
24
30
101
90
9
29
65
52
82
19
64
63
14
38
28
87
81
58
83
72
96
5
60
21
77
54
94
107
35
48
44
69
36
47
10
42
49
88
95
45
86
7
53
62
59
50
17
34
80
40
6
33
73
46
70
89
56
43
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.57
11 -0.8
12 0.28
13 0.28
14 0.65
15 0.28
16 0.28
17 -0.05
18 -0.05
19 -0.12
2 -0.56
20 0.28
21 -0.29
22 0.62
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
35 0.15
36 0.37
37 0.37
38 0.5
39 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 10 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009831E900000001

> <PUBCHEM_MMFF94_ENERGY>
19.8998

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.099

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410008862176725717
10608611 8 17906451031064290011
10616163 171 18408608032813269161
10871710 139 17978229688092294814
10967382 1 18409731785378414401
1100329 8 17690279735046399627
11221954 11 18190748531068705729
11578080 2 16662043604700528647
116883 192 16252224615406977534
12553582 1 17400371538235964660
13140716 1 18337957788089044563
138480 1 17618221711221273436
14026960 21 18410014295405541139
1420 336 17688874554521564200
14223421 5 18191874426918087533
14251757 5 18048341099979977548
14466204 15 18265609876148615890
14648413 74 17978511927694815283
14787075 74 17606969670206011331
14790565 3 18338811129556763033
17492 54 18264757930413945095
17980427 23 17689397556952478283
19591789 44 18193843879950320323
19930381 70 18410291389526263185
20621476 13 17615961115146293940
20905425 154 18267309737576857445
21524375 3 18410295796167938402
22113638 7 18120089739223425053
23227448 37 18054788652643192764
23557571 272 17697042796851237544
23558518 356 18116440237077172257
23559900 14 17979624642273215369
238 59 17903605541778617605
350125 39 18266746787565173376
3524813 1 18343302608495838888
44154327 71 18409451418313342513
5939293 188 17688865337547912914
6287921 2 18269282252989460629
7364860 26 18123753049783687078
81228 2 17765150961964524890
9709674 26 18050284765806901287
9981440 41 18334575741661413258

> <PUBCHEM_SHAPE_MULTIPOLES>
399.68
6.38
5.21
0.9
0.79
0.67
0.01
-4.87
-0.1
1.04
0.77
0.37
0.13
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.837

> <PUBCHEM_SHAPE_VOLUME>
232.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0x85224630>