Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

14035690
  -OEChem-10091900453D

27 28  0     1  0  0  0  0  0999 V2000
    3.3667    0.7845   -0.4000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0100    0.5276   -0.1417 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.5949    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -0.6326   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    1.2488    0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -2.6261   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5044   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    0.3495    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    1.7347   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.0593    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -0.7595   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.8204   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.0414    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6218   -1.6770    0.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2189   -0.4648   -0.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480    0.2594    1.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7085   -0.6822    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -1.6609    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -2.1562    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.1465   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.1537    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.9015    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.5141   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -3.3103   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -0.0700   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    0.0599    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -0.9166   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14035690

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
2 1.51
24 0.4
25 0.5
26 0.5
27 0.5
3 -0.56
4 -0.55
5 -0.55
6 -0.68
7 -0.55
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 3 acceptor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
4 2 10 11 12 anion
5 1 4 5 13 16 rings
5 3 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D62AEA00000005

> <PUBCHEM_MMFF94_ENERGY>
-6.3605

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342449340423307269
10980938 120 18342452617256234579
11031198 65 18343022172695309699
11471102 20 18272366430107374043
11769659 78 12319474159788285780
11796584 16 12607136079496066349
12251169 10 12612753531815351304
12824470 246 12318918889278594636
13583140 156 16515676780204276011
13705890 14 14549020996008805304
14252887 29 11314305019116452704
14415576 193 18409166571818979157
14911166 2 18060142067912035912
16945 1 17845111712871255154
17834072 14 8142091939960769367
18186145 218 17703788141462461313
20233049 118 18412539916654022880
20645477 70 18198053695346510007
21250096 35 9799699172762784597
21524375 3 18408318912836774786
22485316 2 11671783762634663897
231179 274 18408039589443221304
23402539 116 18202274827880485532
23402655 69 18201997686415058641
25 1 18343585131185944266
26918003 58 8070027779244750645
2748010 2 17413310522789713698
2916195 48 17987503961615252320
3060560 45 17846492630281414078
3071541 37 18412264995660262050
449060 62 18333448729152097509
458136 41 18341063938407889043
4990 188 17346601897526840484
633830 44 18114460059658897995
76465 3 11023829444220462077
81539 233 18408886209091468775

> <PUBCHEM_SHAPE_MULTIPOLES>
298.86
9.08
1.77
1.12
7.12
0.49
0.05
-4.18
-1.16
-0.4
-0.52
-0.13
-0.16
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.065

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Showing structure for #

Structure for #<Compound:0xad015dbc>