Showing structure for FDB013753 (Dehydrolinalool)

103850
  -OEChem-10171920523D

27 26  0     1  0  0  0  0  0999 V2000
    2.1172    0.1342    1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    0.3047    0.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8025    1.2250   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    1.0006   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -1.0238   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.6873    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.4905   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -0.0237   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -2.2350   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.3888    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.1711   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.4313   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    2.1927    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.9578    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.1903   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.3926   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -0.9783   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    0.4777    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    1.0126    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.7263   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -3.1220   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -2.3714    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.7650    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.4840    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -1.1753    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504   -0.5530   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.0837   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  3  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103850

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.14
11 -0.3
17 0.15
18 0.15
19 0.4
2 0.42
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 0.14
5 -0.29
6 -0.29
7 -0.15
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000195AA00000001

> <PUBCHEM_MMFF94_ENERGY>
16.8225

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409448115652550436
107287 299 18411146852411277202
12932764 1 17632578236450877145
13296908 3 17967821535125260795
14144814 61 17203610376354628317
14251717 144 18341606014783101439
14252887 29 18115041774118577721
15375358 24 18186514423665083149
15775835 57 17846784013668652551
18186145 218 17168146693878860333
19422 9 17203620275921955956
20201158 50 18333732416205848611
20279233 1 18040999548749796851
20645477 70 18340764836990676767
20711985 344 17680144071335543037
21730867 7 18411700984722967542
23402539 116 15719665558782754684
23557571 272 16877665668927704357
3248919 1 18260829285015436273
581208 293 18341607131221117798
8030462 33 18131072619181166673
81228 2 18043527218545406109

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.32
1.5
1.11
3.88
0.82
0.3
0.24
-0.45
-1.39
-0.16
0.47
0.08
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.058

> <PUBCHEM_SHAPE_VOLUME>
137.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI