ContaminantDB: Showing structure for CHEM064751: 3-(Methylthio)diphenylamine

83333
  -OEChem-09222617313D

28 29  0     0  0  0  0  0  0999 V2000
   -3.1938   -2.0483    0.8201 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.3997    0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    1.1041    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    0.6008    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.1521    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    2.0674   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.4442    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.9477    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -0.5363   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    1.7752   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.5195   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.1574    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.3267   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -0.9798   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -3.0845   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.3815    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.8949    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    3.0494   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    1.8308    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -0.8189   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    2.5255   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    0.3102   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.4274    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -2.2094   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.5945   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -3.0573   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -2.7611   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -4.1189   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83333

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.23
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.1
4 0.1
5 -0.15
6 -0.15
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001458500000001

> <PUBCHEM_MMFF94_ENERGY>
55.8581

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846772997151560376
10608611 8 18341044138613916248
10616163 171 18408606963355888986
11322862 65 18335985268655812719
12346177 29 18260540126257687767
12500047 106 18263358097044596500
12553582 1 17977396249878851727
13296908 3 18411983559253516808
14115302 16 18261119538599475133
15099037 37 18337944705528983440
15219456 202 18343579621043603208
15375358 24 18271519806301712044
15653759 3 18409451375400638344
15885798 251 18189907594232578779
17834074 16 18412263930376224546
19107657 162 18412265034282961970
19107657 46 18411983554942991630
19141452 34 18271251629214059171
200 152 17274528850370999093
20201158 50 18271525291043442820
20279233 1 18342175535909663940
20281475 54 18339371845519911744
20524608 308 18335419024314743081
20645476 183 16805610231184891897
20645477 70 17631446778919449700
20871998 22 18047479104143068571
221490 88 18411987987844788394
22169311 21 18341608200878919016
23402539 116 17822005428600025520
23557571 272 18411704308874634664
23559900 14 18338796698660976126
474 4 14978232987047904770
5104073 3 18413105048566589952
69090 78 18412538782787522045
81228 2 18260834851477603577
8809292 202 18410858732893260859
9709674 26 18342738485857823718

> <PUBCHEM_SHAPE_MULTIPOLES>
307.56
7.75
2.58
0.89
4.44
1.26
-0.01
1.91
-0.54
-2.75
0.3
0.17
0.13
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.642

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064751: 3-(Methylthio)diphenylamine

Structure for CHEM064751: 3-(Methylthio)diphenylamine