ContaminantDB: Showing structure for CHEM010300: Tiron

9002
  -OEChem-12252223453D

22 22  0     0  0  0  0  0  0999 V2000
    2.4476   -1.2388   -0.0866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.6734    0.0906 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    1.7635   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    3.3638    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.0721    1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.8375   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -2.6127   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.6892   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -2.0158    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    0.2991    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.1952   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.0449    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.7692    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.1929   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.4328    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    2.0069    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.8485   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.0755    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    2.7307   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.7620    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -1.3510    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -1.4279   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.49
10 -0.65
11 -0.01
12 -0.01
13 -0.15
14 0.08
15 -0.15
16 0.08
17 0.15
18 0.15
19 0.45
2 1.49
20 0.45
21 0.5
22 0.5
3 -0.53
4 -0.53
5 -0.68
6 -0.68
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 5 7 8 anion
4 2 6 9 10 anion
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000232A00000001

> <PUBCHEM_MMFF94_ENERGY>
21.6498

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.941

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335421253302432675
10967382 1 18410859888255287739
12553582 1 18410296869651325227
12932764 1 17458620142602671619
13140716 1 18339360768868002889
14251717 144 18340480191937594279
15375462 189 18113624451858957299
15442244 35 18340776966125993945
15848700 24 18341887468258224989
161256 15 18412265034436228604
16945 1 18194402191133573888
17990270 104 18337675350876226451
18186145 218 18040998466265180895
193761 8 18266743484894143296
20339313 130 18341059583115300489
20645477 70 18192988451546558791
20871998 184 17984419637761198557
20871998 22 18341054012627282378
21501502 16 18411140220881870241
21501925 9 18340194258753064922
21524375 3 17469602270540924580
2255824 54 18267026243949550381
2334 1 18411138060460507817
23388829 49 18342733022553817540
23419403 2 17685162405877454236
23463225 33 18411423894865680845
23557571 272 18056765326043217606
23559900 14 18196087734486321910
23598291 2 18059860601319616399
2748010 2 18411691080439075876
33824 294 17688875654371205067
5902787 121 18333446568815566779
6338986 31 18340192008290584471
7364860 26 18268997668266699033
74978 22 18338236072079322019
81228 2 18122342384944921601

> <PUBCHEM_SHAPE_MULTIPOLES>
290.02
5.54
2.73
0.9
1.9
1.43
0.06
-2.97
0.03
-0.81
-0.07
0.02
-0.28
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.955

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010300: Tiron

Structure for CHEM010300: Tiron