Showing structure for FDB029648 (3-mercapto-4-methyl-2-pentanone)

19802217
  -OEChem-10012103333D

20 19  0     1  0  0  0  0  0999 V2000
   -0.2307   -1.9043    0.9235 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -0.6395   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.5531   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -0.1170    0.6108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5419   -0.2181   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.8369    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.1184   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.3706    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    1.5302   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.3457    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -1.1521   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    0.3862   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.4517   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.0885    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    1.3833    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    1.4502    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    1.3432    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    2.2506    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    1.4276   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -2.0481    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19802217

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
17
14
16
21
8
9
12
20
4
19
10
18
2
15
13
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.57
20 0.18
4 0.29
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5

> <PUBCHEM_CONFORMER_ID>
012E286900000001

> <PUBCHEM_MMFF94_ENERGY>
12.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17416387977835636708
137420 1 13274032839936260251
15310529 11 17560802168765516293
20653085 51 17631748139336524424
20711978 78 17899127218371062275
21040471 1 18113905965463648658
23552423 10 17775280543257515463
23552449 1 17830168370011757736
24536 1 18338799038827464664
29004967 10 11023812972962567157
5084963 1 16878227467544981952

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
2.89
1.58
1.2
0.24
0.9
0.35
-1.26
-0.02
0.09
-0.48
-0.38
0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.468

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI