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46906049
  -OEChem-10201903223D

33 33  0     1  0  0  0  0  0999 V2000
   -4.3214    0.2060    0.1020 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.0331    0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.5150   -0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -1.2578    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    1.0974    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -2.1902    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    3.0001   -0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -0.4815    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    1.7790    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.0707   -1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105   -0.3284    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -0.3472   -0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9634   -1.1767    0.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2615   -0.5804   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3433    0.9160   -0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5416   -0.8130    0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0756    1.6136   -0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7361   -0.0258   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.4418   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.2298    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.7474   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    1.3598   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.7185    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.5212   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.0448    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.1914   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -2.4836   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.8519   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.9100    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -2.4632    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    3.4733   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    2.4183    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    0.3687   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46906049

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
14
9
17
20
4
2
19
5
15
22
16
13
10
11
8
12
7
21
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
2 -0.56
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 9 acceptor
4 1 9 10 11 anion
6 2 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
02CBBAC100000001

> <PUBCHEM_MMFF94_ENERGY>
9.3329

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335423525218786769
10980938 120 18410575080384013878
11471102 20 18409448089813876102
12236239 1 17847061078288865615
13583140 156 17168689930095845523
13922767 16 18408886221965444350
14178342 30 18123454232304438202
14251717 144 18411698768388175327
14897335 6 18341610468458348351
15196674 1 18409732833308619841
15442244 35 18124319302677819857
16945 1 18335132124968352550
18186145 218 18411984650301869151
200 152 18130786737599528955
20645477 70 18410299094502497886
212847 35 18260554419835041348
22289505 5 18262794051837591772
231179 274 17822001008704118629
23402539 116 18130219367903129661
23402655 69 18343019990851689797
23557571 272 13758082844345358083
23558518 356 17683523205986675786
23559900 14 18341896320528992594
2748010 2 18120646934226014172
3060560 45 18272655623726307310
351380 180 18335138700552817617
4047638 21 18412267254749509490
474 4 18337953492778986665
5104073 3 18337954592317216467
5281201 14 18410017598340627133
602551 16 15936989538192286729
6333272 397 18408888468555132683
69090 78 18412822512485322303
7832392 63 18340204193434595534
9971528 1 18342172254939719700
9999458 23 18040720289987007478

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
9.57
2.24
0.86
11.1
0.47
0.05
1.2
-0.75
-1.89
0.12
0.31
0.11
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.595

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xaa00715c>