ECMDB: Showing structure for #

91493
  -OEChem-03112022583D

30 29  0     1  0  0  0  0  0999 V2000
    3.3804    0.8818    0.1375 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.6093    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.3258    1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -2.7046   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.2990    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.1189   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.3856   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    1.2054   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2351    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.7793   -1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.8193    1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.4945    0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3508   -0.2212    0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3574   -1.4848   -0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3615    0.0218   -0.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3310   -0.3080   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.2380   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -2.3834    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.6574    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.4705   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.1766   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.6429   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.4054   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.4596    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.4688    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -2.6735   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -0.9876   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.1657   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    3.1021    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.3411   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91493

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.34
16 0.28
17 0.66
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
30 0.5
4 -0.68
5 -0.55
6 -0.68
7 -0.65
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 17 anion
4 1 9 10 11 anion

> <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>
0001656500000001

> <PUBCHEM_MMFF94_ENERGY>
-3.8704

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.252

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 8862675611402461868
11615756 56 18410575123497613396
11715629 250 18339077073767519149
12006461 19 8718536229564922077
122479 349 18335420226847505236
12633257 1 16950553377233675304
12892183 10 14706924038343268156
13464514 151 18193848041504721676
13571099 52 18261112933171706839
15061688 2 18411411808759131628
15775835 57 18409446981517264733
17804303 29 8862941697558713319
17834072 32 18335991959893626236
18186145 218 17846229864293098758
19765921 60 18411412882859847115
20281475 54 9799423225741111284
20449540 30 17988928898709346419
20671657 53 17340980979311515767
20871999 31 16629947928694445375
21524375 3 18335133202551580054
21947302 44 18264494996336362271
22096605 113 18270962349722186647
23382010 3 16630516358483083054
23402539 116 18189044451740129071
23557571 272 18189635958741106419
23598291 2 16913993386817050743
305870 269 18187080607396770387
351380 180 18336537287490333960
449060 23 11384120747235885214
474 4 18113341886192616349
7364860 26 18196369217240700895
81228 2 17480302709471410118
83771 10 10375870787851796045

> <PUBCHEM_SHAPE_MULTIPOLES>
295.01
7.33
2.29
1.28
1.61
0.11
-0.38
-4.9
0.31
-0.07
0.3
0.37
0.35
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.795

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xa7086aa4>