Showing structure for FDB010144 (Propyl propane thiosulfonate)

358296
  -OEChem-09042104403D

32 32  0     1  0  0  0  0  0999 V2000
    3.5536    1.4273    0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.0341    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    1.5772    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.9434   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    2.2072   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -0.2724   -0.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1174   -1.6689   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    0.8170   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.9013    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -0.0501   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -0.8467   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.5407    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -1.1289   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.3727   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.9826    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    2.8863    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.2174    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.7868   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -2.4539   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.8024   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.8717   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.8961    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -1.8856    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.1611   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.9419   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -0.9662    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -1.7974    2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -3.0009    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -1.8555    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    3.0986    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    3.6352    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    2.9131    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
358296

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
32
27
20
26
5
29
34
4
8
12
30
15
35
11
16
10
14
9
21
13
25
28
33
19
23
22
17
18
7
6
3
24
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.12
11 0.06
12 0.45
13 0.66
14 0.66
15 0.28
16 0.28
2 -0.43
3 -0.43
4 -0.57
5 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 anion
1 4 acceptor
1 5 acceptor
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0005779800000001

> <PUBCHEM_MMFF94_ENERGY>
30.3905

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17976822313166816346
12932764 1 18273217512759145262
13140716 1 18337952269298668682
13380535 21 18193006932553118966
13764800 53 18272653415558975536
14178342 30 18335979771129212072
14614273 12 18334563638290604892
14648413 74 18198624324606296446
14817 1 7979209497316673821
16945 1 18189614024290215870
17844478 74 18336270136382451842
18981168 100 17130728083997259648
20344682 10 18194970861951746170
20510252 161 18341042025537031232
20525323 117 18411133649565738762
21061003 4 18120657100186951547
21501502 16 18337388241076581078
21524375 3 17906732497277109709
21731228 192 17908996408840593153
2334 1 18409444782963442718
23388829 49 18266741474674836596
23526113 38 17679274598636312135
2748010 2 18411694357984036342
568465 68 17754469171988117907
6049 1 18342749481359301270
74978 22 18198899211129269550
81228 2 18261119547510824973

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.11
2.89
1.21
3.43
0.8
0.03
-0.57
1.35
-2.02
0.53
-0.92
0.07
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.528

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI