ContaminantDB: Showing structure for CHEM009124: 3,5-Dimethylthio-2,6-diaminotoluene

86262
  -OEChem-10091916593D

27 27  0     0  0  0  0  0  0999 V2000
   -2.7256   -1.3555   -0.5333 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -1.3539   -0.5333 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.6457    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.6443    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.6200    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.9384   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.9378   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.4260   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.4253   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.1076   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    3.0849    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.6019    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.6009    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.1669   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    3.2390    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    3.6095   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    3.6090   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    1.1353    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    2.5677    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    1.1335    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    2.5664    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -2.1205    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -3.2894    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -3.1798    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -3.1782    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -2.1199    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.2888    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86262

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.33
10 -0.15
11 0.14
12 0.23
13 0.23
14 0.15
18 0.4
19 0.4
2 -0.33
20 0.4
21 0.4
3 -0.9
4 -0.9
5 -0.14
6 0.1
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 13 hydrophobe
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000150F600000001

> <PUBCHEM_MMFF94_ENERGY>
62.7574

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17835802275992486486
11471102 22 17833284381891700755
12423570 1 10459566781173710669
13140716 1 18341332197447905114
13380535 76 17040917564632533269
16945 1 18053948346518145460
193761 8 18412263938818583092
20201158 50 18047465909766560911
20510252 161 17480573855014240320
20511035 2 18272643524323028916
20645476 183 17610654940844640694
20645477 70 18054223508489705959
20871998 184 17986667078278413838
21501502 16 18412265029798064741
21650355 55 17831840384033115106
2334 1 18341331175240387804
23402539 116 17694200197904130925
23419403 2 16972162053099554524
23552423 10 18335706048262508932
23559900 14 17337029292674532622
241688 4 18412826854412188192
2748010 2 18343299279653272940
3071541 236 17905321827889668870
33824 294 17544756085402632155
54173680 148 18267308642307546703
58807428 26 16898207539595123946
81228 2 18054225432017199918

> <PUBCHEM_SHAPE_MULTIPOLES>
265.27
4.15
3.52
0.81
0
0.73
0.03
-2.93
0.12
0
0.98
0
-0.32
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.596

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009124: 3,5-Dimethylthio-2,6-diaminotoluene

Structure for CHEM009124: 3,5-Dimethylthio-2,6-diaminotoluene