Showing structure for FDB022672 (3-Methylthiopropionic acid)

563
  -OEChem-09032120083D

15 14  0     0  0  0  0  0  0999 V2000
    2.5056   -0.4727    0.5164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.0731    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -1.0353   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.3385    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.8345    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    0.0327   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.8983   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    0.5943    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    1.2168   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.1176   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.7127    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.6512   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    1.0951   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.8096   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.8609   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
563

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
15 0.5
2 -0.65
3 -0.57
4 0.06
5 0.23
6 0.66
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000023300000005

> <PUBCHEM_MMFF94_ENERGY>
7.3555

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17989210347689477884
12932741 1 16559023909079177626
12932764 1 17918273177348580642
14325111 11 18410293622993302322
14390081 3 18411136965465302544
16714656 1 18059856189966281319
21040471 1 18129657500276354475
23552423 10 18338515231641684542
29004967 10 15357698556943570034
3248919 1 18334005099432068162
5460574 1 9079115570293587930

> <PUBCHEM_SHAPE_MULTIPOLES>
136.17
4.36
1.13
0.75
0.63
0.05
0
0.8
-0.24
0.06
-0.08
0.17
0
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.178

> <PUBCHEM_SHAPE_VOLUME>
92.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI