Showing structure for FDB012407 (3-(1,1-Dimethylallyl)scopoletin)

5377569
  -OEChem-09042105573D

35 36  0     0  0  0  0  0  0999 V2000
   -0.3565    1.8049   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    1.9862   -0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -1.2984    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.4588    0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.7845   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.2067   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.4541   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.3170   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.9693   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -0.2616    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.3803    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    1.2679   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    0.9976   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -1.1502    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    1.6275   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.5330    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    0.8530    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.1511    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -1.7922   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    0.5923   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -1.0491   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.6892   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -2.7839   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -2.7610   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -2.6342    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.0458    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477   -0.2816    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -2.2306    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    2.7065   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498    0.4739    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    0.1690    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    2.4179    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -0.9650   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -2.4445   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -2.3747   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
10
3
5
4
1
7
6
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.29
11 0.03
12 0.71
13 0.08
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.3
19 0.28
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.53
5 0.28
6 -0.12
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 7 8 hydrophobe
6 1 6 9 11 12 13 rings
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00520E2100000002

> <PUBCHEM_MMFF94_ENERGY>
74.088

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18337382829006130147
11471102 20 18337101345713785030
11552529 35 17630604728974941375
11578080 2 17701507745867997577
12032990 46 18408323280812960710
12236239 1 18060420231643242547
12251169 10 18342748420549631067
12553582 1 18335698304283961154
12916754 54 18342455967188417511
13140716 1 18338521949097090875
13224815 77 18187363246361995448
13296908 3 18260542325096235884
13583140 156 14476955662419152943
13760787 5 18410575097558549996
15196674 1 18410007740968786812
15209294 21 17846227643832066889
15238133 3 16701473272667133283
15309172 13 18412547621835849195
15442244 35 18410853222851205232
15536298 74 18412541020618522400
16945 1 18335701706024380645
17804303 29 18411140195090681716
1813 80 17894640240129938710
18186145 218 18186799188402275570
19026448 5 17489869362153498666
19141452 34 18343304773407230087
19422 9 18201440319502449127
200 152 18130775794323441949
20281475 54 18340770441532347599
20645477 70 18336816550585345670
21267235 1 18409454665150733014
221490 88 18336267924690455290
23402539 116 18341885268981904799
23493267 7 16733254673869957441
23559900 14 18410282623735128976
2748010 2 18335691707113785853
2871803 45 18261100876950548110
3286 77 17203313550858989699
335352 9 18266173929080203908
5104073 3 18413106177821274346
633830 44 17675922105503363525
7364860 26 18341609373980341504
8809292 202 18259987093183702211
9709674 26 18335420222547484074

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.13
2.05
1.09
4.44
0
0.19
-2.64
0.58
0.61
-0.27
-1.44
-0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.807

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI